                      :-) GROMACS - gmx mdrun, 2020.4 (-:

                            GROMACS is written by:
     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
 Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
 Christian Wennberg    Maarten Wolf      Artem Zhmurov   
                           and the project leaders:
        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel

Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2019, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.

GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

GROMACS:      gmx mdrun, version 2020.4
Executable:   /usr/local/gromacs/bin/gmx
Data prefix:  /usr/local/gromacs
Working dir:  /home/romi/Desktop/incomplete-simulation-1/2ghw/312k
Process ID:   10165
Command line:
  gmx mdrun -deffnm md_0_10 -v

GROMACS version:    2020.4
Verified release checksum is 79c2857291b034542c26e90512b92fd4b184a1c9d6fa59c55f2e24ccf14e7281
Precision:          single
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support:        CUDA
SIMD instructions:  AVX2_256
FFT library:        fftw-3.3.8-sse2-avx-avx2-avx2_128
RDTSCP usage:       enabled
TNG support:        enabled
Hwloc support:      disabled
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 9.4.0
C compiler flags:   -mavx2 -mfma -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG
C++ compiler:       /usr/bin/c++ GNU 9.4.0
C++ compiler flags: -mavx2 -mfma -fexcess-precision=fast -funroll-all-loops SHELL:-fopenmp -O3 -DNDEBUG
CUDA compiler:      /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2022 NVIDIA Corporation;Built on Thu_Feb_10_18:23:41_PST_2022;Cuda compilation tools, release 11.6, V11.6.112;Build cuda_11.6.r11.6/compiler.30978841_0
CUDA compiler flags:-gencode;arch=compute_35,code=sm_35;-gencode;arch=compute_37,code=sm_37;-gencode;arch=compute_50,code=sm_50;-gencode;arch=compute_52,code=sm_52;-gencode;arch=compute_60,code=sm_60;-gencode;arch=compute_61,code=sm_61;-gencode;arch=compute_70,code=sm_70;-Wno-deprecated-gpu-targets;-gencode;arch=compute_35,code=compute_35;-gencode;arch=compute_50,code=compute_50;-gencode;arch=compute_52,code=compute_52;-gencode;arch=compute_60,code=compute_60;-gencode;arch=compute_61,code=compute_61;-gencode;arch=compute_70,code=compute_70;-gencode;arch=compute_75,code=compute_75;-gencode;arch=compute_80,code=compute_80;-use_fast_math;-D_FORCE_INLINES;-mavx2 -mfma -fexcess-precision=fast -funroll-all-loops SHELL:-fopenmp -O3 -DNDEBUG
CUDA driver:        11.60
CUDA runtime:       11.60


Running on 1 node with total 20 cores, 20 logical cores, 1 compatible GPU
Hardware detected:
  CPU info:
    Vendor: Intel
    Brand:  12th Gen Intel(R) Core(TM) i7-12700K
    Family: 6   Model: 151   Stepping: 2
    Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
  Hardware topology: Only logical processor count
  GPU info:
    Number of GPUs detected: 1
    #0: NVIDIA NVIDIA GeForce RTX 3070 Ti, compute cap.: 8.6, ECC:  no, stat: compatible


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.4054979
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = md
   tinit                          = 0
   dt                             = 0.002
   nsteps                         = 50000000
   init-step                      = 0
   simulation-part                = 1
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = 1783179169
   emtol                          = 10
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 0
   nstvout                        = 0
   nstfout                        = 0
   nstlog                         = 5000
   nstcalcenergy                  = 100
   nstenergy                      = 5000
   nstxout-compressed             = 5000
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 10
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Potential-shift
   rvdw-switch                    = 0
   rvdw                           = 1
   DispCorr                       = EnerPres
   table-extension                = 1
   fourierspacing                 = 0.16
   fourier-nx                     = 80
   fourier-ny                     = 80
   fourier-nz                     = 80
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 0
   epsilon-surface                = 0
   tcoupl                         = V-rescale
   nsttcouple                     = 10
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = Parrinello-Rahman
   pcoupltype                     = Isotropic
   nstpcouple                     = 10
   tau-p                          = 2
   compressibility (3x3):
      compressibility[    0]={ 4.50000e-05,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  4.50000e-05,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  4.50000e-05}
   ref-p (3x3):
      ref-p[    0]={ 1.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  1.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  1.00000e+00}
   refcoord-scaling               = No
   posres-com (3):
      posres-com[0]= 0.00000e+00
      posres-com[1]= 0.00000e+00
      posres-com[2]= 0.00000e+00
   posres-comB (3):
      posres-comB[0]= 0.00000e+00
      posres-comB[1]= 0.00000e+00
      posres-comB[2]= 0.00000e+00
   QMMM                           = false
   QMconstraints                  = 0
   QMMMscheme                     = 0
   MMChargeScaleFactor            = 1
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = true
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
     density-guided-simulation:
       active                     = false
       group                      = protein
       similarity-measure         = inner-product
       atom-spreading-weight      = unity
       force-constant             = 1e+09
       gaussian-transform-spreading-width = 0.2
       gaussian-transform-spreading-range-in-multiples-of-width = 4
       reference-density-filename = reference.mrc
       nst                        = 1
       normalize-densities        = true
       adaptive-force-scaling     = false
       adaptive-force-scaling-time-constant = 4
grpopts:
   nrdf:     17102.8      205881
   ref-t:         312         312
   tau-t:         0.1         0.1
annealing:          No          No
annealing-npoints:           0           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0

Changing nstlist from 10 to 100, rlist from 1 to 1.164

1 GPU selected for this run.
Mapping of GPU IDs to the 2 GPU tasks in the 1 rank on this node:
  PP:0,PME:0
PP tasks will do (non-perturbed) short-ranged interactions on the GPU
PP task will update and constrain coordinates on the CPU
PME tasks will do all aspects on the GPU
Using 1 MPI thread

Non-default thread affinity set, disabling internal thread affinity

Using 20 OpenMP threads 

System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Ewald tables, spacing: 9.33e-04 size: 1073

Generated table with 1082 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1082 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1082 data points for 1-4 LJ12.
Tabscale = 500 points/nm

Using GPU 8x8 nonbonded short-range kernels

Using a dual 8x8 pair-list setup updated with dynamic, rolling pruning:
  outer list: updated every 100 steps, buffer 0.164 nm, rlist 1.164 nm
  inner list: updated every  10 steps, buffer 0.001 nm, rlist 1.001 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
  outer list: updated every 100 steps, buffer 0.319 nm, rlist 1.319 nm
  inner list: updated every  10 steps, buffer 0.043 nm, rlist 1.043 nm

Using Lorentz-Berthelot Lennard-Jones combination rule

Long Range LJ corr.: <C6> 3.1988e-04


Initializing LINear Constraint Solver

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------

The number of constraints is 3336

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------

There are: 109751 Atoms
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
  0:  rest

Started mdrun on rank 0 Mon Apr 15 13:13:43 2024

           Step           Time
              0        0.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.66640e+03    1.58593e+04    1.09263e+04    9.75307e+02   -2.40297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57050e+03    7.13136e+04    2.32367e+05   -1.44342e+04   -1.78512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01086e+04   -1.44917e+06    2.90340e+05   -1.15883e+06   -1.15877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13205e+02   -2.14877e+02    2.09091e+02    4.22634e-06

step 4500: timed with pme grid 80 80 80, coulomb cutoff 1.000: 396.3 M-cycles
step 4700: timed with pme grid 64 64 64, coulomb cutoff 1.137: 470.4 M-cycles
step 4900: timed with pme grid 72 72 72, coulomb cutoff 1.011: 458.4 M-cycles
           Step           Time
           5000       10.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.77137e+03    1.57262e+04    1.08788e+04    9.64053e+02   -2.54551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45592e+03    7.11123e+04    2.32856e+05   -1.43755e+04   -1.78558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01407e+04   -1.44959e+06    2.87740e+05   -1.16185e+06   -1.15871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10401e+02   -2.13135e+02    5.36981e+00    4.00364e-06

step 5100: timed with pme grid 80 80 80, coulomb cutoff 1.000: 478.4 M-cycles
              optimal pme grid 80 80 80, coulomb cutoff 1.000
           Step           Time
          10000       20.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.77319e+03    1.62336e+04    1.07495e+04    9.26962e+02   -2.44184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57966e+03    7.06975e+04    2.31762e+05   -1.43285e+04   -1.78124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02429e+04   -1.44605e+06    2.87663e+05   -1.15839e+06   -1.15862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10317e+02   -2.11745e+02   -4.57687e+00    3.90478e-06

           Step           Time
          15000       30.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.06524e+03    1.58864e+04    1.08286e+04    9.81777e+02   -2.64469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45562e+03    7.07369e+04    2.31579e+05   -1.43825e+04   -1.78346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00959e+04   -1.44885e+06    2.89260e+05   -1.15959e+06   -1.15870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12041e+02   -2.13344e+02   -7.37837e+01    4.11768e-06

           Step           Time
          20000       40.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91761e+03    1.60750e+04    1.08823e+04    9.28607e+02   -2.55548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55029e+03    7.07692e+04    2.32392e+05   -1.44115e+04   -1.78157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.92942e+03   -1.44609e+06    2.90410e+05   -1.15568e+06   -1.15864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13280e+02   -2.14202e+02    1.27667e+02    3.99817e-06

           Step           Time
          25000       50.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.08383e+03    1.63836e+04    1.08094e+04    9.69597e+02   -2.58736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49344e+03    7.06350e+04    2.31021e+05   -1.43892e+04   -1.77843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01606e+04   -1.44385e+06    2.88320e+05   -1.15553e+06   -1.15855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11026e+02   -2.13541e+02    1.30860e+02    3.88091e-06

           Step           Time
          30000       60.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.22579e+03    1.60276e+04    1.06699e+04    1.01423e+03   -2.59750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48492e+03    7.05092e+04    2.31300e+05   -1.43409e+04   -1.78065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00624e+04   -1.44629e+06    2.89953e+05   -1.15634e+06   -1.15859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12788e+02   -2.12113e+02   -4.76567e+01    3.95310e-06

           Step           Time
          35000       70.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.75135e+03    1.58094e+04    1.05522e+04    8.84538e+02   -2.56646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45129e+03    7.13523e+04    2.30440e+05   -1.43539e+04   -1.78256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00973e+04   -1.44914e+06    2.89465e+05   -1.15968e+06   -1.15856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12261e+02   -2.12497e+02   -3.00574e+01    3.82748e-06

           Step           Time
          40000       80.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.92707e+03    1.59937e+04    1.06196e+04    9.81548e+02   -2.67598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62326e+03    7.11976e+04    2.31408e+05   -1.44030e+04   -1.78225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01409e+04   -1.44744e+06    2.89445e+05   -1.15799e+06   -1.15852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12240e+02   -2.13952e+02    7.78148e+01    3.88697e-06

           Step           Time
          45000       90.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.05928e+03    1.59042e+04    1.06599e+04    9.79971e+02   -2.71050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50941e+03    7.09350e+04    2.31169e+05   -1.43580e+04   -1.78046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02984e+04   -1.44602e+06    2.89521e+05   -1.15650e+06   -1.15848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12322e+02   -2.12618e+02    4.97897e+01    4.07869e-06

           Step           Time
          50000      100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.96989e+03    1.60297e+04    1.06676e+04    9.35286e+02   -2.65590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38786e+03    7.08221e+04    2.31910e+05   -1.43502e+04   -1.78394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00943e+04   -1.44913e+06    2.89468e+05   -1.15966e+06   -1.15843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12264e+02   -2.12387e+02    1.57307e+00    3.87355e-06

           Step           Time
          55000      110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.68333e+03    1.58154e+04    1.07237e+04    9.96949e+02   -2.68616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58971e+03    7.06015e+04    2.29690e+05   -1.43950e+04   -1.78286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00951e+04   -1.45074e+06    2.89085e+05   -1.16166e+06   -1.15842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11852e+02   -2.13714e+02   -1.07920e+02    3.80697e-06

           Step           Time
          60000      120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.19309e+03    1.62706e+04    1.07355e+04    9.82773e+02   -2.63733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51836e+03    7.07987e+04    2.31412e+05   -1.43566e+04   -1.78032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01356e+04   -1.44527e+06    2.88911e+05   -1.15636e+06   -1.15832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11664e+02   -2.12577e+02    3.53060e+01    3.76153e-06

           Step           Time
          65000      130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.82440e+03    1.59215e+04    1.06739e+04    1.02119e+03   -2.51751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49706e+03    7.04797e+04    2.32555e+05   -1.43895e+04   -1.78337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00068e+04   -1.44830e+06    2.89694e+05   -1.15861e+06   -1.15832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12508e+02   -2.13552e+02    6.32788e+01    3.80553e-06

           Step           Time
          70000      140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.13742e+03    1.55746e+04    1.10696e+04    9.58357e+02   -2.62340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45168e+03    7.05921e+04    2.29686e+05   -1.43613e+04   -1.78085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00286e+04   -1.44833e+06    2.88632e+05   -1.15970e+06   -1.15833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11362e+02   -2.12714e+02   -1.33373e+02    4.00439e-06

           Step           Time
          75000      150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91010e+03    1.62992e+04    1.07054e+04    9.49385e+02   -2.57064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50757e+03    7.07729e+04    2.29512e+05   -1.43845e+04   -1.77921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01498e+04   -1.44636e+06    2.90343e+05   -1.15602e+06   -1.15829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13208e+02   -2.13403e+02    1.83582e+01    4.04693e-06

           Step           Time
          80000      160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.00062e+03    1.57035e+04    1.07960e+04    1.02501e+03   -2.54997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53179e+03    7.06322e+04    2.28689e+05   -1.43499e+04   -1.77795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01949e+04   -1.44628e+06    2.87796e+05   -1.15849e+06   -1.15823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10461e+02   -2.12377e+02   -1.20987e+02    3.90186e-06

           Step           Time
          85000      170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.90631e+03    1.58549e+04    1.06434e+04    9.44542e+02   -2.64059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43243e+03    7.10770e+04    2.33858e+05   -1.44129e+04   -1.78674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00477e+04   -1.45003e+06    2.88606e+05   -1.16142e+06   -1.15820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11335e+02   -2.14246e+02    1.40100e+02    3.87802e-06

           Step           Time
          90000      180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.84063e+03    1.59770e+04    1.06073e+04    9.95536e+02   -2.60723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48940e+03    7.08121e+04    2.30647e+05   -1.43820e+04   -1.77899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01827e+04   -1.44543e+06    2.89362e+05   -1.15607e+06   -1.15817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12150e+02   -2.13327e+02    5.39150e+01    3.90705e-06

           Step           Time
          95000      190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.85578e+03    1.58858e+04    1.06517e+04    9.26728e+02   -2.59135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54688e+03    7.08250e+04    2.31441e+05   -1.43649e+04   -1.78297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00899e+04   -1.44870e+06    2.88323e+05   -1.16038e+06   -1.15817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11030e+02   -2.12823e+02    6.93240e+00    3.83342e-06

           Step           Time
         100000      200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.70552e+03    1.62575e+04    1.07373e+04    9.40396e+02   -2.63434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56155e+03    7.05550e+04    2.30019e+05   -1.43725e+04   -1.78169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00972e+04   -1.44882e+06    2.89669e+05   -1.15915e+06   -1.15812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12481e+02   -2.13047e+02    1.60669e+01    4.02094e-06

           Step           Time
         105000      210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.92082e+03    1.64286e+04    1.06730e+04    9.24734e+02   -2.73475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48990e+03    7.01971e+04    2.30763e+05   -1.43368e+04   -1.78062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.99710e+03   -1.44730e+06    2.90048e+05   -1.15725e+06   -1.15811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12891e+02   -2.11990e+02   -8.29162e+01    3.90150e-06

           Step           Time
         110000      220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88454e+03    1.60334e+04    1.06999e+04    9.43508e+02   -2.71433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50649e+03    7.07818e+04    2.34286e+05   -1.43613e+04   -1.78425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.03149e+04   -1.44688e+06    2.89199e+05   -1.15768e+06   -1.15807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11974e+02   -2.12715e+02    1.16904e+02    3.87413e-06

           Step           Time
         115000      230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91590e+03    1.57360e+04    1.06751e+04    9.22114e+02   -2.63785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49483e+03    7.05844e+04    2.31271e+05   -1.43749e+04   -1.78089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00227e+04   -1.44728e+06    2.89499e+05   -1.15778e+06   -1.15806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12298e+02   -2.13119e+02    1.11853e+01    4.03955e-06

           Step           Time
         120000      240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.92164e+03    1.58386e+04    1.06050e+04    9.25381e+02   -2.62988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47672e+03    7.06751e+04    2.35293e+05   -1.43892e+04   -1.78897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.91364e+03   -1.45134e+06    2.89671e+05   -1.16167e+06   -1.15804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12483e+02   -2.13542e+02    1.78123e+02    3.76384e-06

           Step           Time
         125000      250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91190e+03    1.60310e+04    1.06824e+04    9.30241e+02   -2.66212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43855e+03    7.05022e+04    2.28711e+05   -1.43398e+04   -1.77963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01420e+04   -1.44828e+06    2.87356e+05   -1.16093e+06   -1.15800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09987e+02   -2.12080e+02   -2.16808e+02    3.80588e-06

           Step           Time
         130000      260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.97862e+03    1.57705e+04    1.04355e+04    1.01622e+03   -2.62357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39534e+03    7.05151e+04    2.31016e+05   -1.43558e+04   -1.78225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.97992e+03   -1.44912e+06    2.87883e+05   -1.16124e+06   -1.15801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10555e+02   -2.12554e+02   -4.51157e+01    3.85340e-06

           Step           Time
         135000      270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.89981e+03    1.57744e+04    1.06993e+04    1.02734e+03   -2.64213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53650e+03    7.03207e+04    2.32401e+05   -1.43525e+04   -1.78376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01063e+04   -1.44899e+06    2.88569e+05   -1.16042e+06   -1.15800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11295e+02   -2.12455e+02   -4.08573e+01    3.82402e-06

           Step           Time
         140000      280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.80019e+03    1.57230e+04    1.06798e+04    8.96384e+02   -2.67518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45506e+03    7.06042e+04    2.32970e+05   -1.43844e+04   -1.78587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00209e+04   -1.45078e+06    2.88968e+05   -1.16181e+06   -1.15795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11725e+02   -2.13399e+02    1.00917e+02    3.79283e-06

           Step           Time
         145000      290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.02754e+03    1.56996e+04    1.06369e+04    9.92147e+02   -2.71692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45113e+03    7.06556e+04    2.33210e+05   -1.44017e+04   -1.78520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00800e+04   -1.44957e+06    2.89522e+05   -1.16005e+06   -1.15793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12323e+02   -2.13913e+02    2.21628e+00    3.89028e-06

           Step           Time
         150000      300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.59947e+03    1.60379e+04    1.06809e+04    1.01224e+03   -2.59506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61765e+03    7.08748e+04    2.29935e+05   -1.43804e+04   -1.78190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.95903e+03   -1.44916e+06    2.89049e+05   -1.16011e+06   -1.15789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11812e+02   -2.13280e+02   -8.88472e+01    4.00113e-06

           Step           Time
         155000      310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.95352e+03    1.62381e+04    1.05791e+04    9.59225e+02   -2.69901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56871e+03    7.00206e+04    2.31755e+05   -1.42977e+04   -1.77925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02882e+04   -1.44488e+06    2.87092e+05   -1.15779e+06   -1.15786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09702e+02   -2.10837e+02    2.10264e+01    3.93912e-06

           Step           Time
         160000      320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.95660e+03    1.58371e+04    1.07815e+04    1.04361e+03   -2.69612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54624e+03    7.06988e+04    2.31461e+05   -1.43647e+04   -1.78287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02481e+04   -1.44836e+06    2.88984e+05   -1.15938e+06   -1.15786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11743e+02   -2.12816e+02    1.96107e+01    3.93025e-06

           Step           Time
         165000      330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.68277e+03    1.59246e+04    1.06681e+04    9.82009e+02   -2.56758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50191e+03    7.09963e+04    2.33696e+05   -1.43417e+04   -1.78602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01903e+04   -1.44929e+06    2.87418e+05   -1.16187e+06   -1.15783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10053e+02   -2.12135e+02    1.64114e+01    3.88854e-06

           Step           Time
         170000      340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.80688e+03    1.59175e+04    1.06181e+04    1.03513e+03   -2.59352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51591e+03    7.08296e+04    2.30391e+05   -1.43955e+04   -1.78210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.98769e+03   -1.44899e+06    2.88633e+05   -1.16036e+06   -1.15783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11363e+02   -2.13729e+02    1.79976e+01    3.98337e-06

           Step           Time
         175000      350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.53264e+03    1.58591e+04    1.08278e+04    8.78232e+02   -2.64135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53477e+03    7.09620e+04    2.31414e+05   -1.43894e+04   -1.78469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00879e+04   -1.45062e+06    2.88704e+05   -1.16192e+06   -1.15780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11441e+02   -2.13549e+02    1.23041e+00    3.76549e-06

           Step           Time
         180000      360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.84077e+03    1.56289e+04    1.07480e+04    1.02533e+03   -2.66867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51217e+03    7.10173e+04    2.30435e+05   -1.43366e+04   -1.78088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01995e+04   -1.44748e+06    2.89250e+05   -1.15823e+06   -1.15781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12030e+02   -2.11986e+02   -1.14699e+02    3.90183e-06

           Step           Time
         185000      370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.73198e+03    1.58998e+04    1.06607e+04    9.43685e+02   -2.59202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44911e+03    7.08583e+04    2.30047e+05   -1.43084e+04   -1.78297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.91480e+03   -1.45037e+06    2.89009e+05   -1.16136e+06   -1.15778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11770e+02   -2.11153e+02   -1.25662e+02    4.01024e-06

           Step           Time
         190000      380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.66162e+03    1.58341e+04    1.07625e+04    9.79302e+02   -2.65108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47785e+03    7.11722e+04    2.27564e+05   -1.43690e+04   -1.77781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00196e+04   -1.44736e+06    2.90635e+05   -1.15672e+06   -1.15776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13523e+02   -2.12943e+02   -1.69549e+02    3.95620e-06

           Step           Time
         195000      390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.72304e+03    1.61362e+04    1.08146e+04    8.87791e+02   -2.51896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52958e+03    7.10981e+04    2.31361e+05   -1.43970e+04   -1.78175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00141e+04   -1.44710e+06    2.88013e+05   -1.15909e+06   -1.15768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10695e+02   -2.13774e+02    8.05796e+01    3.96468e-06

           Step           Time
         200000      400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.84827e+03    1.60516e+04    1.07312e+04    9.67179e+02   -2.68514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41606e+03    7.06790e+04    2.30912e+05   -1.43470e+04   -1.77992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01110e+04   -1.44623e+06    2.89394e+05   -1.15684e+06   -1.15771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12184e+02   -2.12293e+02   -7.51620e+00    3.81526e-06

           Step           Time
         205000      410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.87111e+03    1.60639e+04    1.09410e+04    1.02223e+03   -2.71135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55060e+03    7.02748e+04    2.31497e+05   -1.43756e+04   -1.78089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00515e+04   -1.44671e+06    2.89123e+05   -1.15758e+06   -1.15766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11892e+02   -2.13139e+02    8.58246e+01    3.83917e-06

           Step           Time
         210000      420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88820e+03    1.60886e+04    1.05999e+04    1.07975e+03   -2.69778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51530e+03    7.07561e+04    2.30416e+05   -1.43583e+04   -1.78195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01028e+04   -1.44856e+06    2.89827e+05   -1.15873e+06   -1.15764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12652e+02   -2.12628e+02   -1.17196e+01    4.02767e-06

           Step           Time
         215000      430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.92636e+03    1.58550e+04    1.07240e+04    9.90859e+02   -2.62427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39970e+03    7.15096e+04    2.30540e+05   -1.44122e+04   -1.78197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.85921e+03   -1.44820e+06    2.91517e+05   -1.15668e+06   -1.15764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14475e+02   -2.14224e+02    1.41293e+01    3.98484e-06

           Step           Time
         220000      440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.84988e+03    1.57997e+04    1.08269e+04    9.68470e+02   -2.67632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48062e+03    7.06707e+04    2.30233e+05   -1.43568e+04   -1.78017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.03404e+04   -1.44703e+06    2.89181e+05   -1.15785e+06   -1.15760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11955e+02   -2.12584e+02   -1.97879e+01    3.93794e-06

           Step           Time
         225000      450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91671e+03    1.59539e+04    1.07900e+04    9.16816e+02   -2.68034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55550e+03    7.09428e+04    2.31466e+05   -1.43763e+04   -1.78038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01475e+04   -1.44574e+06    2.90192e+05   -1.15555e+06   -1.15755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13046e+02   -2.13160e+02    8.73636e+01    3.78452e-06

           Step           Time
         230000      460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.77340e+03    1.55646e+04    1.05386e+04    9.25500e+02   -2.58041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57527e+03    7.10021e+04    2.31048e+05   -1.43388e+04   -1.78321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00580e+04   -1.44964e+06    2.88254e+05   -1.16139e+06   -1.15753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10955e+02   -2.12052e+02   -1.76180e+01    3.92800e-06

           Step           Time
         235000      470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91940e+03    1.60673e+04    1.07799e+04    9.99260e+02   -2.67695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58593e+03    7.09820e+04    2.32491e+05   -1.43657e+04   -1.78175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00684e+04   -1.44590e+06    2.89979e+05   -1.15592e+06   -1.15748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12816e+02   -2.12847e+02    1.14923e+02    4.17447e-06

           Step           Time
         240000      480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.98958e+03    1.57300e+04    1.07656e+04    9.95704e+02   -2.59741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44624e+03    7.07285e+04    2.33121e+05   -1.44119e+04   -1.78448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00467e+04   -1.44866e+06    2.87953e+05   -1.16071e+06   -1.15747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10630e+02   -2.14214e+02    8.62251e+01    4.00587e-06

           Step           Time
         245000      490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.06394e+03    1.60909e+04    1.04791e+04    1.02736e+03   -2.61743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49143e+03    7.10152e+04    2.30742e+05   -1.43632e+04   -1.78033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01932e+04   -1.44621e+06    2.90178e+05   -1.15603e+06   -1.15741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13030e+02   -2.12773e+02    1.85061e+01    3.99455e-06

           Step           Time
         250000      500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88918e+03    1.60666e+04    1.06748e+04    9.02054e+02   -2.63561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49519e+03    7.04982e+04    2.30448e+05   -1.43687e+04   -1.77990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01474e+04   -1.44678e+06    2.88619e+05   -1.15816e+06   -1.15740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11349e+02   -2.12934e+02   -2.99937e+01    3.94267e-06

           Step           Time
         255000      510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91270e+03    1.57539e+04    1.07442e+04    9.70947e+02   -2.55796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54440e+03    7.05405e+04    2.32028e+05   -1.43702e+04   -1.78276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01088e+04   -1.44808e+06    2.89155e+05   -1.15893e+06   -1.15737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11926e+02   -2.12978e+02    5.46465e+01    3.87030e-06

           Step           Time
         260000      520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.73832e+03    1.61247e+04    1.05181e+04    9.06898e+02   -2.58262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49864e+03    7.06919e+04    2.31253e+05   -1.43342e+04   -1.78178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.91290e+03   -1.44805e+06    2.88060e+05   -1.15999e+06   -1.15730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10745e+02   -2.11915e+02   -1.43129e+01    3.92283e-06

           Step           Time
         265000      530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.89997e+03    1.63140e+04    1.07429e+04    8.94266e+02   -2.79205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43457e+03    7.06552e+04    2.29785e+05   -1.43867e+04   -1.78102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00866e+04   -1.44839e+06    2.89071e+05   -1.15932e+06   -1.15728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11836e+02   -2.13468e+02   -8.80577e+01    3.85215e-06

           Step           Time
         270000      540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.03629e+03    1.56732e+04    1.07788e+04    8.50679e+02   -2.64658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49152e+03    7.06658e+04    2.29887e+05   -1.44081e+04   -1.77990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00943e+04   -1.44748e+06    2.90377e+05   -1.15710e+06   -1.15733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13245e+02   -2.14104e+02    4.83416e+01    3.93333e-06

           Step           Time
         275000      550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.85505e+03    1.63182e+04    1.07031e+04    9.52703e+02   -2.61012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51697e+03    7.05935e+04    2.31436e+05   -1.43885e+04   -1.78244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02269e+04   -1.44783e+06    2.90312e+05   -1.15752e+06   -1.15725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13175e+02   -2.13520e+02    8.09067e+01    3.88344e-06

           Step           Time
         280000      560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.78125e+03    1.61789e+04    1.06784e+04    1.03818e+03   -2.71584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46256e+03    7.02049e+04    2.29721e+05   -1.43366e+04   -1.78002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01358e+04   -1.44788e+06    2.88245e+05   -1.15963e+06   -1.15724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10945e+02   -2.11985e+02   -4.17345e+01    3.84867e-06

           Step           Time
         285000      570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88813e+03    1.61522e+04    1.06667e+04    9.57620e+02   -2.66173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37786e+03    7.06619e+04    2.32289e+05   -1.44084e+04   -1.78262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01433e+04   -1.44755e+06    2.88713e+05   -1.15884e+06   -1.15719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11450e+02   -2.14111e+02    5.55005e+00    3.78222e-06

           Step           Time
         290000      580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.89077e+03    1.61517e+04    1.07054e+04    9.93246e+02   -2.64521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44803e+03    7.07177e+04    2.30056e+05   -1.43764e+04   -1.78117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00221e+04   -1.44821e+06    2.88713e+05   -1.15949e+06   -1.15717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11450e+02   -2.13164e+02    1.16137e+01    3.89466e-06

           Step           Time
         295000      590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.93940e+03    1.59890e+04    1.06150e+04    1.02136e+03   -2.59203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38268e+03    7.06031e+04    2.29624e+05   -1.43615e+04   -1.78186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01928e+04   -1.44945e+06    2.88341e+05   -1.16110e+06   -1.15716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11049e+02   -2.12721e+02   -1.11784e+02    3.83012e-06

           Step           Time
         300000      600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.84179e+03    1.58939e+04    1.05906e+04    9.06253e+02   -2.64625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45267e+03    7.04589e+04    2.31361e+05   -1.43550e+04   -1.78219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00350e+04   -1.44865e+06    2.90095e+05   -1.15856e+06   -1.15716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12941e+02   -2.12530e+02   -5.53058e+01    4.12405e-06

           Step           Time
         305000      610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.92462e+03    1.61012e+04    1.08417e+04    9.33794e+02   -2.65572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52228e+03    7.10915e+04    2.30213e+05   -1.43371e+04   -1.77895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00731e+04   -1.44524e+06    2.90355e+05   -1.15488e+06   -1.15708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13221e+02   -2.12000e+02   -2.42168e+01    3.86364e-06

           Step           Time
         310000      620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.70380e+03    1.56503e+04    1.07453e+04    9.91303e+02   -2.49554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49410e+03    7.09104e+04    2.33174e+05   -1.43388e+04   -1.78424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02476e+04   -1.44816e+06    2.90121e+05   -1.15804e+06   -1.15710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12969e+02   -2.12051e+02    1.40794e+02    3.85151e-06

           Step           Time
         315000      630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.00137e+03    1.55907e+04    1.08572e+04    9.51922e+02   -2.49041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53021e+03    7.11355e+04    2.31196e+05   -1.43744e+04   -1.78265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00758e+04   -1.44817e+06    2.90015e+05   -1.15816e+06   -1.15707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12854e+02   -2.13102e+02   -7.67399e+01    3.92686e-06

           Step           Time
         320000      640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.00630e+03    1.61129e+04    1.07057e+04    9.15664e+02   -2.67891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44387e+03    7.07065e+04    2.30857e+05   -1.43778e+04   -1.78341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.79243e+03   -1.44993e+06    2.89251e+05   -1.16068e+06   -1.15699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12031e+02   -2.13204e+02   -5.41681e+01    3.95764e-06

           Step           Time
         325000      650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.94032e+03    1.60784e+04    1.06441e+04    9.88793e+02   -2.62218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42194e+03    7.11334e+04    2.32069e+05   -1.43671e+04   -1.78326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.98091e+03   -1.44799e+06    2.90267e+05   -1.15773e+06   -1.15701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13126e+02   -2.12889e+02    2.24893e+01    4.01032e-06

           Step           Time
         330000      660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.83215e+03    1.55802e+04    1.06323e+04    9.38444e+02   -2.56270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56789e+03    7.11233e+04    2.29750e+05   -1.43641e+04   -1.78055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.94278e+03   -1.44811e+06    2.88767e+05   -1.15935e+06   -1.15700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11508e+02   -2.12798e+02   -3.31538e+00    3.89704e-06

           Step           Time
         335000      670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.73893e+03    1.58541e+04    1.07273e+04    9.89202e+02   -2.62254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54988e+03    7.08977e+04    2.31183e+05   -1.43419e+04   -1.78100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01395e+04   -1.44689e+06    2.89628e+05   -1.15726e+06   -1.15698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12437e+02   -2.12142e+02   -8.71895e+00    3.98218e-06

           Step           Time
         340000      680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88353e+03    1.58721e+04    1.05651e+04    9.45984e+02   -2.58037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45556e+03    7.08538e+04    2.32905e+05   -1.43892e+04   -1.78262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00562e+04   -1.44705e+06    2.88772e+05   -1.15828e+06   -1.15693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11514e+02   -2.13542e+02    1.48327e+02    3.88102e-06

           Step           Time
         345000      690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.93507e+03    1.60439e+04    1.06060e+04    9.85141e+02   -2.60456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43321e+03    7.04228e+04    2.31065e+05   -1.43803e+04   -1.78133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.96173e+03   -1.44786e+06    2.89805e+05   -1.15806e+06   -1.15688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12628e+02   -2.13277e+02   -1.39522e+01    4.07717e-06

           Step           Time
         350000      700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.77784e+03    1.58332e+04    1.05800e+04    1.03733e+03   -2.56268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52291e+03    7.12023e+04    2.32914e+05   -1.43685e+04   -1.78185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02435e+04   -1.44567e+06    2.89229e+05   -1.15644e+06   -1.15684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12006e+02   -2.12929e+02    1.41844e+02    3.93235e-06

           Step           Time
         355000      710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.89002e+03    1.61243e+04    1.06174e+04    9.69346e+02   -2.57380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53087e+03    7.08732e+04    2.31017e+05   -1.43329e+04   -1.78224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00801e+04   -1.44804e+06    2.90273e+05   -1.15777e+06   -1.15684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13133e+02   -2.11877e+02   -4.56348e+01    3.88241e-06

           Step           Time
         360000      720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.00863e+03    1.65133e+04    1.05818e+04    9.38849e+02   -2.63919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37622e+03    7.09546e+04    2.30356e+05   -1.43498e+04   -1.78031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00961e+04   -1.44647e+06    2.90482e+05   -1.15599e+06   -1.15679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13359e+02   -2.12375e+02   -7.92484e+01    3.95651e-06

           Step           Time
         365000      730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.04038e+03    1.62353e+04    1.07047e+04    9.96126e+02   -2.74266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41776e+03    7.07428e+04    2.29002e+05   -1.43451e+04   -1.77943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00977e+04   -1.44728e+06    2.89714e+05   -1.15757e+06   -1.15678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12530e+02   -2.12237e+02   -1.25107e+02    3.92100e-06

           Step           Time
         370000      740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.65558e+03    1.57069e+04    1.05663e+04    9.90476e+02   -2.48925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55188e+03    7.07356e+04    2.31349e+05   -1.43732e+04   -1.78302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00978e+04   -1.44923e+06    2.88370e+05   -1.16086e+06   -1.15672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11080e+02   -2.13068e+02    4.54414e+01    3.98930e-06

           Step           Time
         375000      750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88227e+03    1.55726e+04    1.04932e+04    9.38898e+02   -2.59318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35237e+03    7.09145e+04    2.30718e+05   -1.44093e+04   -1.78406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.99817e+03   -1.45119e+06    2.89492e+05   -1.16170e+06   -1.15671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12290e+02   -2.14139e+02   -7.24798e+01    3.95759e-06

           Step           Time
         380000      760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.07704e+03    1.65592e+04    1.07151e+04    9.87665e+02   -2.55991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46021e+03    7.06338e+04    2.30678e+05   -1.43759e+04   -1.77872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01265e+04   -1.44442e+06    2.90303e+05   -1.15412e+06   -1.15665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13165e+02   -2.13146e+02    7.28286e+01    3.95263e-06

           Step           Time
         385000      770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.99513e+03    1.60362e+04    1.07413e+04    9.45724e+02   -2.61740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39447e+03    7.04920e+04    2.31070e+05   -1.43421e+04   -1.78204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.99630e+03   -1.44833e+06    2.90006e+05   -1.15833e+06   -1.15663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12845e+02   -2.12148e+02   -1.15763e+02    3.92022e-06

           Step           Time
         390000      780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.73077e+03    1.59832e+04    1.05705e+04    9.05893e+02   -2.55112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47705e+03    7.06319e+04    2.30057e+05   -1.43618e+04   -1.78084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.96069e+03   -1.44844e+06    2.88295e+05   -1.16014e+06   -1.15660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10999e+02   -2.12731e+02    2.13228e+01    3.83926e-06

           Step           Time
         395000      790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.70986e+03    1.59404e+04    1.07825e+04    9.50592e+02   -2.69590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54620e+03    7.04621e+04    2.30326e+05   -1.43673e+04   -1.78035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.98864e+03   -1.44771e+06    2.89379e+05   -1.15833e+06   -1.15658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12169e+02   -2.12893e+02    3.84427e+01    3.94113e-06

           Step           Time
         400000      800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.83139e+03    1.60104e+04    1.06683e+04    9.12900e+02   -2.62616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54133e+03    7.06755e+04    2.31148e+05   -1.43304e+04   -1.78065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00848e+04   -1.44673e+06    2.89553e+05   -1.15718e+06   -1.15661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12357e+02   -2.11803e+02   -2.61149e+01    3.99752e-06

           Step           Time
         405000      810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91477e+03    1.60599e+04    1.06284e+04    9.66470e+02   -2.53112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39620e+03    7.05347e+04    2.31877e+05   -1.43657e+04   -1.78445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01147e+04   -1.44986e+06    2.88813e+05   -1.16104e+06   -1.15655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11558e+02   -2.12845e+02   -6.53401e+01    3.93028e-06

           Step           Time
         410000      820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.65086e+03    1.57957e+04    1.07545e+04    1.05158e+03   -2.57279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45162e+03    7.05772e+04    2.31175e+05   -1.43636e+04   -1.78254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00287e+04   -1.44899e+06    2.90370e+05   -1.15862e+06   -1.15659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13237e+02   -2.12783e+02    2.11253e+01    3.90550e-06

           Step           Time
         415000      830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.84786e+03    1.57643e+04    1.06894e+04    9.87661e+02   -2.58194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50201e+03    7.05532e+04    2.32969e+05   -1.43561e+04   -1.78256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00434e+04   -1.44714e+06    2.87916e+05   -1.15923e+06   -1.15650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10590e+02   -2.12562e+02    1.12701e+02    3.93028e-06

           Step           Time
         420000      840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.99131e+03    1.61160e+04    1.06034e+04    9.94890e+02   -2.54196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45239e+03    7.09511e+04    2.31104e+05   -1.43347e+04   -1.78020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00056e+04   -1.44585e+06    2.88933e+05   -1.15692e+06   -1.15642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11688e+02   -2.11929e+02   -7.67097e+01    3.90289e-06

           Step           Time
         425000      850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.94188e+03    1.59394e+04    1.05748e+04    9.84626e+02   -2.50769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56762e+03    7.09482e+04    2.29228e+05   -1.43518e+04   -1.77904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.93982e+03   -1.44678e+06    2.89434e+05   -1.15734e+06   -1.15641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12227e+02   -2.12435e+02   -2.38273e+01    4.08398e-06

           Step           Time
         430000      860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.70031e+03    1.60219e+04    1.06716e+04    9.78992e+02   -2.59235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55286e+03    7.03159e+04    2.29135e+05   -1.43432e+04   -1.77914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02118e+04   -1.44749e+06    2.90266e+05   -1.15723e+06   -1.15641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13126e+02   -2.12179e+02   -4.51846e+01    3.85654e-06

           Step           Time
         435000      870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.70257e+03    1.61049e+04    1.05672e+04    9.83985e+02   -2.60306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44861e+03    7.04637e+04    2.30654e+05   -1.43621e+04   -1.78193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.73691e+03   -1.44923e+06    2.89998e+05   -1.15924e+06   -1.15642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12837e+02   -2.12739e+02   -2.66699e+01    3.91759e-06

           Step           Time
         440000      880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.86416e+03    1.60753e+04    1.08458e+04    1.06099e+03   -2.56817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45125e+03    7.04634e+04    2.30427e+05   -1.43859e+04   -1.78104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.95654e+03   -1.44785e+06    2.89501e+05   -1.15835e+06   -1.15635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12300e+02   -2.13443e+02   -6.07186e+01    4.13236e-06

           Step           Time
         445000      890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.89752e+03    1.58512e+04    1.07697e+04    9.31413e+02   -2.55574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.68581e+03    7.10531e+04    2.28966e+05   -1.43544e+04   -1.77853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00297e+04   -1.44625e+06    2.88548e+05   -1.15770e+06   -1.15628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11272e+02   -2.12511e+02   -7.88320e+01    3.88340e-06

           Step           Time
         450000      900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.81439e+03    1.53582e+04    1.04236e+04    9.06909e+02   -2.48035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49654e+03    7.09735e+04    2.30868e+05   -1.43676e+04   -1.78288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.94369e+03   -1.44995e+06    2.89298e+05   -1.16065e+06   -1.15633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12081e+02   -2.12901e+02   -5.35059e+01    3.88464e-06

           Step           Time
         455000      910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.78444e+03    1.57403e+04    1.07501e+04    1.01942e+03   -2.62468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59958e+03    7.06045e+04    2.31802e+05   -1.43471e+04   -1.78243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00994e+04   -1.44800e+06    2.88044e+05   -1.15996e+06   -1.15624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10728e+02   -2.12296e+02    4.36633e+01    3.83222e-06

           Step           Time
         460000      920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.87060e+03    1.58302e+04    1.06535e+04    9.24478e+02   -2.65937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45814e+03    7.03061e+04    2.30101e+05   -1.43649e+04   -1.78132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01667e+04   -1.44904e+06    2.88419e+05   -1.16062e+06   -1.15623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11133e+02   -2.12822e+02   -7.05794e+01    3.80497e-06

           Step           Time
         465000      930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.02843e+03    1.55034e+04    1.06057e+04    9.69254e+02   -2.66830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60304e+03    7.07783e+04    2.31623e+05   -1.43810e+04   -1.78319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00931e+04   -1.44904e+06    2.89944e+05   -1.15909e+06   -1.15620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.13298e+02    1.16134e+02    4.07914e-06

           Step           Time
         470000      940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.67681e+03    1.59968e+04    1.05779e+04    9.22096e+02   -2.56323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57233e+03    7.04211e+04    2.30976e+05   -1.43560e+04   -1.78303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.95442e+03   -1.44986e+06    2.89863e+05   -1.15999e+06   -1.15618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12690e+02   -2.12558e+02   -1.53439e+01    3.80023e-06

           Step           Time
         475000      950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.65174e+03    1.57198e+04    1.07603e+04    9.81648e+02   -2.56548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47559e+03    7.06850e+04    2.29959e+05   -1.43377e+04   -1.78221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01049e+04   -1.44978e+06    2.89141e+05   -1.16064e+06   -1.15615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11912e+02   -2.12019e+02   -5.05876e+01    3.84749e-06

           Step           Time
         480000      960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.84530e+03    1.59970e+04    1.07422e+04    9.48197e+02   -2.65500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50587e+03    7.01057e+04    2.32492e+05   -1.43878e+04   -1.78426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01380e+04   -1.44953e+06    2.88710e+05   -1.16082e+06   -1.15610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11446e+02   -2.13501e+02    7.50212e+01    3.90637e-06

           Step           Time
         485000      970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.64117e+03    1.59723e+04    1.04767e+04    9.56167e+02   -2.68071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47929e+03    7.06240e+04    2.32956e+05   -1.43809e+04   -1.78729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00047e+04   -1.45224e+06    2.89141e+05   -1.16310e+06   -1.15606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11911e+02   -2.13296e+02    5.98964e+01    3.85130e-06

           Step           Time
         490000      980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.02102e+03    1.63454e+04    1.06098e+04    9.57578e+02   -2.64542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50582e+03    7.04777e+04    2.31567e+05   -1.43618e+04   -1.78247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02114e+04   -1.44778e+06    2.91004e+05   -1.15678e+06   -1.15604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13921e+02   -2.12731e+02    8.66402e+01    4.17162e-06

           Step           Time
         495000      990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.08626e+03    1.61100e+04    1.06956e+04    9.59444e+02   -2.69478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46614e+03    7.00270e+04    2.31136e+05   -1.43473e+04   -1.78182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00002e+04   -1.44838e+06    2.89850e+05   -1.15853e+06   -1.15600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12676e+02   -2.12301e+02   -7.45609e+01    3.96196e-06

           Step           Time
         500000     1000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.69560e+03    1.60454e+04    1.06513e+04    9.95225e+02   -2.61175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58703e+03    7.05505e+04    2.30749e+05   -1.43942e+04   -1.78014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01893e+04   -1.44668e+06    2.89308e+05   -1.15738e+06   -1.15601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12092e+02   -2.13690e+02    5.31168e+01    3.93780e-06

           Step           Time
         505000     1010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.00474e+03    1.59044e+04    1.07118e+04    9.41765e+02   -2.69814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54465e+03    7.04299e+04    2.32122e+05   -1.43920e+04   -1.78331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.95497e+03   -1.44879e+06    2.88224e+05   -1.16056e+06   -1.15593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10922e+02   -2.13626e+02    1.15432e+02    3.84013e-06

           Step           Time
         510000     1020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.98359e+03    1.62411e+04    1.06633e+04    9.41791e+02   -2.60338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55585e+03    6.99364e+04    2.31723e+05   -1.43996e+04   -1.78295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01329e+04   -1.44877e+06    2.89872e+05   -1.15890e+06   -1.15592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12700e+02   -2.13851e+02    9.69844e+01    3.97696e-06

           Step           Time
         515000     1030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.94286e+03    1.57195e+04    1.07583e+04    9.80534e+02   -2.61813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49988e+03    7.05842e+04    2.31501e+05   -1.43957e+04   -1.78314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00232e+04   -1.44914e+06    2.88352e+05   -1.16079e+06   -1.15587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11061e+02   -2.13735e+02   -1.57140e+00    3.87404e-06

           Step           Time
         520000     1040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.87321e+03    1.59896e+04    1.05808e+04    9.62963e+02   -2.68329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48181e+03    7.01228e+04    2.30514e+05   -1.43666e+04   -1.78174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.95591e+03   -1.44931e+06    2.89321e+05   -1.15999e+06   -1.15587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12106e+02   -2.12872e+02   -6.34577e+01    3.77796e-06

           Step           Time
         525000     1050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.98197e+03    1.59444e+04    1.05353e+04    1.00829e+03   -2.63690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54007e+03    7.06714e+04    2.30527e+05   -1.43372e+04   -1.78012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02861e+04   -1.44660e+06    2.90340e+05   -1.15626e+06   -1.15585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13205e+02   -2.12004e+02    1.61040e+01    4.16699e-06

           Step           Time
         530000     1060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.93733e+03    1.62092e+04    1.06722e+04    9.69597e+02   -2.67920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42044e+03    7.03895e+04    2.31258e+05   -1.43610e+04   -1.78234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.93374e+03   -1.44859e+06    2.89992e+05   -1.15860e+06   -1.15582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12830e+02   -2.12707e+02   -9.90939e+00    3.88097e-06

           Step           Time
         535000     1070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.71656e+03    1.59648e+04    1.06887e+04    9.92293e+02   -2.64693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62537e+03    7.02329e+04    2.31220e+05   -1.43630e+04   -1.78021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01243e+04   -1.44665e+06    2.89640e+05   -1.15701e+06   -1.15581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12450e+02   -2.12766e+02    1.06704e+02    3.93106e-06

           Step           Time
         540000     1080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.73316e+03    1.65239e+04    1.06074e+04    9.35747e+02   -2.67858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53822e+03    7.03002e+04    2.31055e+05   -1.43616e+04   -1.78020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.86411e+03   -1.44668e+06    2.88317e+05   -1.15836e+06   -1.15579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11023e+02   -2.12724e+02    8.17762e+01    3.83314e-06

           Step           Time
         545000     1090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.71988e+03    1.58866e+04    1.06622e+04    9.80265e+02   -2.62217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47748e+03    7.03869e+04    2.31651e+05   -1.43528e+04   -1.78237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.99376e+03   -1.44859e+06    2.88580e+05   -1.16001e+06   -1.15576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11307e+02   -2.12463e+02    5.64808e+01    3.85613e-06

           Step           Time
         550000     1100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.85875e+03    1.58806e+04    1.06894e+04    9.56909e+02   -2.71186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46728e+03    7.05012e+04    2.32228e+05   -1.43551e+04   -1.78371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.89145e+03   -1.44930e+06    2.87600e+05   -1.16170e+06   -1.15572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10249e+02   -2.12533e+02    5.71021e+01    3.79846e-06

           Step           Time
         555000     1110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.26138e+03    1.60439e+04    1.07212e+04    9.24224e+02   -2.69281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53076e+03    6.99635e+04    2.30826e+05   -1.43704e+04   -1.77920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.86385e+03   -1.44613e+06    2.89381e+05   -1.15675e+06   -1.15571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12171e+02   -2.12986e+02    2.26005e+01    3.88931e-06

           Step           Time
         560000     1120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.64075e+03    1.59869e+04    1.06239e+04    9.98136e+02   -2.60632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50458e+03    7.04004e+04    2.28371e+05   -1.43736e+04   -1.77957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00179e+04   -1.44900e+06    2.88732e+05   -1.16027e+06   -1.15574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11470e+02   -2.13081e+02   -1.21008e+02    4.14204e-06

           Step           Time
         565000     1130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.93704e+03    1.57317e+04    1.06950e+04    9.90619e+02   -2.69928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54075e+03    7.02978e+04    2.28459e+05   -1.43801e+04   -1.78117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.95758e+03   -1.45064e+06    2.89504e+05   -1.16114e+06   -1.15569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12303e+02   -2.13272e+02   -8.38247e+01    4.01115e-06

           Step           Time
         570000     1140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.06175e+03    1.60905e+04    1.05963e+04    9.50953e+02   -2.60413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47758e+03    6.99174e+04    2.30405e+05   -1.43525e+04   -1.77952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00300e+04   -1.44695e+06    2.90473e+05   -1.15648e+06   -1.15566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13348e+02   -2.12456e+02   -6.69793e+01    3.87471e-06

           Step           Time
         575000     1150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.67986e+03    1.61127e+04    1.04965e+04    9.27371e+02   -2.54175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43590e+03    7.02835e+04    2.32931e+05   -1.43741e+04   -1.78460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00019e+04   -1.44964e+06    2.89553e+05   -1.16009e+06   -1.15564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12356e+02   -2.13094e+02    1.14007e+02    3.79630e-06

           Step           Time
         580000     1160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.10408e+03    1.59060e+04    1.07484e+04    9.49492e+02   -2.70893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66740e+03    7.02337e+04    2.30798e+05   -1.43655e+04   -1.78154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00113e+04   -1.44820e+06    2.89351e+05   -1.15885e+06   -1.15556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12139e+02   -2.12839e+02    1.82499e+01    3.91074e-06

           Step           Time
         585000     1170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.98704e+03    1.61393e+04    1.07660e+04    9.54756e+02   -2.58106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55501e+03    6.95821e+04    2.30909e+05   -1.43950e+04   -1.78074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00780e+04   -1.44774e+06    2.89627e+05   -1.15812e+06   -1.15556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12436e+02   -2.13714e+02    4.10803e+00    4.07528e-06

           Step           Time
         590000     1180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.94964e+03    1.58867e+04    1.05414e+04    9.99944e+02   -2.63179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54895e+03    6.99475e+04    2.31299e+05   -1.43479e+04   -1.78048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00077e+04   -1.44728e+06    2.88017e+05   -1.15926e+06   -1.15550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10699e+02   -2.12320e+02   -8.48022e+01    4.02107e-06

           Step           Time
         595000     1190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.14790e+03    1.58473e+04    1.06482e+04    9.70058e+02   -2.70575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39023e+03    6.95332e+04    2.32958e+05   -1.43829e+04   -1.78412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.95671e+03   -1.44975e+06    2.87478e+05   -1.16228e+06   -1.15547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10117e+02   -2.13356e+02    5.13079e+01    4.01514e-06

           Step           Time
         600000     1200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91878e+03    1.57129e+04    1.05838e+04    9.73504e+02   -2.59676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52666e+03    7.04319e+04    2.30339e+05   -1.43546e+04   -1.78075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02251e+04   -1.44799e+06    2.88283e+05   -1.15970e+06   -1.15545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10986e+02   -2.12517e+02   -5.49878e+01    3.82166e-06

           Step           Time
         605000     1210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.86401e+03    1.59171e+04    1.07066e+04    9.62037e+02   -2.69630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60291e+03    7.02895e+04    2.31234e+05   -1.43633e+04   -1.78270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01286e+04   -1.44906e+06    2.87609e+05   -1.16145e+06   -1.15540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10259e+02   -2.12774e+02   -3.69551e+01    3.88648e-06

           Step           Time
         610000     1220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.98613e+03    1.59269e+04    1.06711e+04    9.45364e+02   -2.71717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53199e+03    7.01783e+04    2.30876e+05   -1.43877e+04   -1.78149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02235e+04   -1.44825e+06    2.89685e+05   -1.15857e+06   -1.15541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12499e+02   -2.13496e+02    1.38917e+01    3.79494e-06

Writing checkpoint, step 612100 at Mon Apr 15 13:28:49 2024


           Step           Time
         615000     1230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.87522e+03    1.59474e+04    1.06353e+04    1.01831e+03   -2.59273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44353e+03    6.93834e+04    2.31658e+05   -1.43706e+04   -1.78184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01526e+04   -1.44869e+06    2.90466e+05   -1.15823e+06   -1.15539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13341e+02   -2.12991e+02    2.84504e+01    4.07466e-06

           Step           Time
         620000     1240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.71633e+03    1.57562e+04    1.05938e+04    9.82574e+02   -2.70286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63349e+03    7.05364e+04    2.30744e+05   -1.43300e+04   -1.77999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.99168e+03   -1.44707e+06    2.89174e+05   -1.15789e+06   -1.15537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11948e+02   -2.11789e+02    3.38684e-01    3.87952e-06

           Step           Time
         625000     1250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.92969e+03    1.61187e+04    1.05182e+04    9.52061e+02   -2.66541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42453e+03    6.98656e+04    2.28084e+05   -1.43339e+04   -1.77721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02653e+04   -1.44706e+06    2.90288e+05   -1.15677e+06   -1.15530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13149e+02   -2.11905e+02   -1.23117e+02    4.02804e-06

           Step           Time
         630000     1260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.96112e+03    1.58863e+04    1.05112e+04    9.60043e+02   -2.65306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53406e+03    7.01417e+04    2.30013e+05   -1.43576e+04   -1.78023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00544e+04   -1.44818e+06    2.88634e+05   -1.15954e+06   -1.15527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11364e+02   -2.12605e+02   -7.03882e+01    3.68384e-06

           Step           Time
         635000     1270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.89030e+03    1.58794e+04    1.05418e+04    9.03254e+02   -2.67169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53908e+03    7.03767e+04    2.31233e+05   -1.43411e+04   -1.78206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02596e+04   -1.44845e+06    2.90265e+05   -1.15818e+06   -1.15525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13124e+02   -2.12120e+02    1.79463e+00    4.04916e-06

           Step           Time
         640000     1280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.97419e+03    1.60321e+04    1.05697e+04    1.00740e+03   -2.69485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63622e+03    7.02185e+04    2.30299e+05   -1.43912e+04   -1.78033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00806e+04   -1.44759e+06    2.89664e+05   -1.15793e+06   -1.15523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12476e+02   -2.13602e+02    9.57108e-01    3.91580e-06

           Step           Time
         645000     1290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.98313e+03    1.57836e+04    1.06888e+04    9.80695e+02   -2.74203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53996e+03    6.97485e+04    2.30519e+05   -1.43495e+04   -1.78105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01702e+04   -1.44872e+06    2.89367e+05   -1.15936e+06   -1.15522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12155e+02   -2.12367e+02   -7.21573e+00    3.97817e-06

           Step           Time
         650000     1300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.78142e+03    1.56706e+04    1.06741e+04    1.00368e+03   -2.76370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35910e+03    7.06274e+04    2.29840e+05   -1.43759e+04   -1.78038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01752e+04   -1.44839e+06    2.90575e+05   -1.15781e+06   -1.15524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13458e+02   -2.13146e+02   -7.56703e+00    3.94354e-06

           Step           Time
         655000     1310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.10531e+03    1.59772e+04    1.05748e+04    9.06180e+02   -2.72278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47659e+03    7.04730e+04    2.29537e+05   -1.43561e+04   -1.78136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.88427e+03   -1.44950e+06    2.89071e+05   -1.16043e+06   -1.15515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11836e+02   -2.12562e+02   -2.19030e+02    3.95470e-06

           Step           Time
         660000     1320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.74379e+03    1.61137e+04    1.06269e+04    9.74280e+02   -2.68499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42269e+03    7.02068e+04    2.30983e+05   -1.43598e+04   -1.78148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01818e+04   -1.44827e+06    2.88798e+05   -1.15948e+06   -1.15516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11541e+02   -2.12672e+02   -1.62205e+01    4.05136e-06

           Step           Time
         665000     1330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.08510e+03    1.60315e+04    1.05977e+04    9.86072e+02   -2.72766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45179e+03    7.05153e+04    2.31840e+05   -1.43265e+04   -1.78104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02780e+04   -1.44631e+06    2.90040e+05   -1.15627e+06   -1.15513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12882e+02   -2.11687e+02   -1.77196e+00    3.89723e-06

           Step           Time
         670000     1340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.05338e+03    1.59045e+04    1.05943e+04    9.13459e+02   -2.74728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43294e+03    7.01382e+04    2.29765e+05   -1.43460e+04   -1.77896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.93865e+03   -1.44731e+06    2.89558e+05   -1.15775e+06   -1.15510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12362e+02   -2.12263e+02   -8.63947e+01    3.66733e-06

           Step           Time
         675000     1350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88405e+03    1.57992e+04    1.05929e+04    9.68469e+02   -2.69717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62557e+03    7.08057e+04    2.29640e+05   -1.43672e+04   -1.77989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01000e+04   -1.44754e+06    2.89020e+05   -1.15852e+06   -1.15508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11781e+02   -2.12889e+02   -4.73969e+01    3.81791e-06

           Step           Time
         680000     1360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.14717e+03    1.56282e+04    1.05756e+04    8.86041e+02   -2.64527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48788e+03    7.04443e+04    2.29532e+05   -1.43295e+04   -1.77935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00430e+04   -1.44758e+06    2.89688e+05   -1.15790e+06   -1.15505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12502e+02   -2.11774e+02   -1.23524e+02    4.24687e-06

           Step           Time
         685000     1370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.17586e+03    1.57634e+04    1.06820e+04    1.00096e+03   -2.71661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38682e+03    7.05052e+04    2.29622e+05   -1.43277e+04   -1.77745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01814e+04   -1.44517e+06    2.89599e+05   -1.15557e+06   -1.15504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12405e+02   -2.11723e+02   -1.29461e+02    4.00873e-06

           Step           Time
         690000     1380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.04401e+03    1.57257e+04    1.07087e+04    9.01262e+02   -2.73395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52596e+03    7.01287e+04    2.31706e+05   -1.43824e+04   -1.77955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02735e+04   -1.44565e+06    2.88902e+05   -1.15675e+06   -1.15500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11654e+02   -2.13339e+02    3.27243e+01    3.94288e-06

           Step           Time
         695000     1390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.75763e+03    1.60986e+04    1.05812e+04    1.01619e+03   -2.73352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51778e+03    6.99489e+04    2.29662e+05   -1.44054e+04   -1.77969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.96951e+03   -1.44828e+06    2.87994e+05   -1.16028e+06   -1.15495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10674e+02   -2.14023e+02    1.16585e+01    3.77081e-06

           Step           Time
         700000     1400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91540e+03    1.55926e+04    1.05223e+04    1.04614e+03   -2.73280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50152e+03    7.04273e+04    2.29812e+05   -1.43977e+04   -1.78119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00617e+04   -1.44944e+06    2.88976e+05   -1.16046e+06   -1.15494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11734e+02   -2.13795e+02   -6.60101e+01    3.86990e-06

           Step           Time
         705000     1410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.83087e+03    1.58175e+04    1.07134e+04    9.86801e+02   -2.67672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44070e+03    7.03798e+04    2.32793e+05   -1.43878e+04   -1.78495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.91967e+03   -1.45013e+06    2.89304e+05   -1.16083e+06   -1.15492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12087e+02   -2.13501e+02    5.29070e+01    3.80088e-06

           Step           Time
         710000     1420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.90347e+03    1.57792e+04    1.05898e+04    9.70886e+02   -2.58146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48077e+03    7.07167e+04    2.31195e+05   -1.43547e+04   -1.78320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.85725e+03   -1.44964e+06    2.89087e+05   -1.16055e+06   -1.15487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11854e+02   -2.12519e+02   -7.09896e+01    3.86869e-06

           Step           Time
         715000     1430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.99818e+03    1.60194e+04    1.05014e+04    9.31613e+02   -2.64156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39885e+03    7.01034e+04    2.31719e+05   -1.43653e+04   -1.78332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.97493e+03   -1.44968e+06    2.89905e+05   -1.15978e+06   -1.15490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12736e+02   -2.12834e+02   -7.14869e+01    3.68960e-06

           Step           Time
         720000     1440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.90377e+03    1.60664e+04    1.05711e+04    9.36272e+02   -2.73444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46133e+03    7.06618e+04    2.32809e+05   -1.43883e+04   -1.78449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00488e+04   -1.44915e+06    2.89199e+05   -1.15995e+06   -1.15484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11975e+02   -2.13515e+02    1.20624e+02    4.08154e-06

           Step           Time
         725000     1450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.13628e+03    1.57635e+04    1.06535e+04    9.03423e+02   -2.68876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48436e+03    7.03751e+04    2.29615e+05   -1.43481e+04   -1.77922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01206e+04   -1.44721e+06    2.88807e+05   -1.15840e+06   -1.15485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11552e+02   -2.12325e+02   -1.87290e+02    3.83347e-06

           Step           Time
         730000     1460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.03148e+03    1.56614e+04    1.06398e+04    9.04757e+02   -2.65875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45618e+03    7.06492e+04    2.33882e+05   -1.43325e+04   -1.78765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01844e+04   -1.45123e+06    2.88598e+05   -1.16263e+06   -1.15480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11326e+02   -2.11865e+02   -8.86844e+00    3.99153e-06

           Step           Time
         735000     1470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.80249e+03    1.57016e+04    1.06614e+04    9.21485e+02   -2.76309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41790e+03    7.07752e+04    2.32107e+05   -1.43784e+04   -1.78400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01483e+04   -1.44961e+06    2.89635e+05   -1.15997e+06   -1.15481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12444e+02   -2.13222e+02    9.81519e+00    3.93120e-06

           Step           Time
         740000     1480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91211e+03    1.58400e+04    1.07073e+04    9.09882e+02   -2.63389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51926e+03    7.06528e+04    2.30386e+05   -1.43520e+04   -1.78057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.88285e+03   -1.44775e+06    2.90082e+05   -1.15767e+06   -1.15475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12927e+02   -2.12441e+02   -1.38609e+01    3.85053e-06

           Step           Time
         745000     1490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.84040e+03    1.58283e+04    1.04589e+04    9.99127e+02   -2.65051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56100e+03    7.06923e+04    2.30082e+05   -1.43927e+04   -1.78092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.94662e+03   -1.44855e+06    2.88768e+05   -1.15978e+06   -1.15471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11509e+02   -2.13646e+02   -1.19924e+01    3.99908e-06

           Step           Time
         750000     1500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.89078e+03    1.62044e+04    1.08107e+04    8.98175e+02   -2.71773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45797e+03    7.06313e+04    2.32912e+05   -1.43710e+04   -1.78443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.86539e+03   -1.44885e+06    2.89001e+05   -1.15985e+06   -1.15462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11761e+02   -2.13003e+02    1.08225e+02    3.93737e-06

           Step           Time
         755000     1510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.07981e+03    1.59929e+04    1.06728e+04    1.01197e+03   -2.69518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37607e+03    7.04593e+04    2.31182e+05   -1.43429e+04   -1.78140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00038e+04   -1.44766e+06    2.89465e+05   -1.15820e+06   -1.15465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12261e+02   -2.12170e+02   -9.58965e+01    3.79150e-06

           Step           Time
         760000     1520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.77411e+03    1.52617e+04    1.06511e+04    9.53403e+02   -2.71430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65668e+03    7.10911e+04    2.29574e+05   -1.43683e+04   -1.78345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.99812e+03   -1.45157e+06    2.88928e+05   -1.16265e+06   -1.15465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11682e+02   -2.12923e+02   -6.52502e+01    3.89420e-06

           Step           Time
         765000     1530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.93738e+03    1.60777e+04    1.06991e+04    9.85720e+02   -2.67434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48213e+03    7.05018e+04    2.30332e+05   -1.43323e+04   -1.77894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01854e+04   -1.44575e+06    2.91592e+05   -1.15416e+06   -1.15462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14555e+02   -2.11858e+02   -4.57385e+01    4.13699e-06

           Step           Time
         770000     1540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.86943e+03    1.59754e+04    1.06138e+04    8.57794e+02   -2.76141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51586e+03    7.04188e+04    2.31168e+05   -1.43759e+04   -1.78244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.97061e+03   -1.44918e+06    2.89476e+05   -1.15971e+06   -1.15459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12274e+02   -2.13146e+02    3.45513e+01    3.92410e-06

           Step           Time
         775000     1550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.90276e+03    1.58537e+04    1.05923e+04    9.49857e+02   -2.57317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56230e+03    7.04178e+04    2.30328e+05   -1.43466e+04   -1.78259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01475e+04   -1.44976e+06    2.87227e+05   -1.16253e+06   -1.15454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09847e+02   -2.12281e+02   -2.26558e+01    3.86474e-06

           Step           Time
         780000     1560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.81003e+03    1.57658e+04    1.04177e+04    8.75092e+02   -2.65894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44822e+03    7.08603e+04    2.28782e+05   -1.43712e+04   -1.78091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00540e+04   -1.44993e+06    2.90538e+05   -1.15939e+06   -1.15455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13418e+02   -2.13009e+02   -9.31557e+01    3.88974e-06

           Step           Time
         785000     1570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.80747e+03    1.58889e+04    1.06730e+04    9.66728e+02   -2.75821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41183e+03    7.05144e+04    2.32105e+05   -1.43990e+04   -1.78380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01186e+04   -1.44947e+06    2.91892e+05   -1.15758e+06   -1.15453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14879e+02   -2.13833e+02    7.15150e+01    3.82186e-06

           Step           Time
         790000     1580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.97710e+03    1.62478e+04    1.07096e+04    1.04537e+03   -2.70581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64034e+03    7.01469e+04    2.29606e+05   -1.43610e+04   -1.77888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00690e+04   -1.44651e+06    2.90024e+05   -1.15648e+06   -1.15446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.12707e+02   -7.66836e+01    3.95933e-06

           Step           Time
         795000     1590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.95073e+03    1.59711e+04    1.06771e+04    9.41447e+02   -2.79442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53640e+03    7.06327e+04    2.33496e+05   -1.43706e+04   -1.78467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01127e+04   -1.44852e+06    2.87995e+05   -1.16052e+06   -1.15444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10676e+02   -2.12992e+02    1.32644e+02    3.73517e-06

           Step           Time
         800000     1600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.76241e+03    1.58117e+04    1.05880e+04    9.33848e+02   -2.81837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52805e+03    7.05219e+04    2.30698e+05   -1.43787e+04   -1.78149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00679e+04   -1.44877e+06    2.89417e+05   -1.15935e+06   -1.15444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12209e+02   -2.13231e+02    4.75448e+01    3.87105e-06

           Step           Time
         805000     1610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.56063e+03    1.56456e+04    1.06653e+04    1.04669e+03   -2.71383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60864e+03    7.06822e+04    2.30216e+05   -1.43428e+04   -1.77956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01787e+04   -1.44701e+06    2.88827e+05   -1.15818e+06   -1.15442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11574e+02   -2.12169e+02    4.43659e+01    3.84402e-06

           Step           Time
         810000     1620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.05327e+03    1.59442e+04    1.07980e+04    9.35515e+02   -2.74163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.31540e+03    7.06520e+04    2.29801e+05   -1.43852e+04   -1.78032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01604e+04   -1.44779e+06    2.91512e+05   -1.15628e+06   -1.15442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14470e+02   -2.13422e+02   -1.21616e+02    3.79062e-06

           Step           Time
         815000     1630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.75555e+03    1.53336e+04    1.06719e+04    8.50623e+02   -2.72409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50775e+03    7.06860e+04    2.31701e+05   -1.44094e+04   -1.78522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.94530e+03   -1.45191e+06    2.86840e+05   -1.16507e+06   -1.15436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09429e+02   -2.14142e+02    6.09115e+01    3.95922e-06

           Step           Time
         820000     1640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.95039e+03    1.59186e+04    1.07037e+04    9.81242e+02   -2.76065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47593e+03    7.05849e+04    2.28783e+05   -1.43291e+04   -1.77805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00777e+04   -1.44666e+06    2.90782e+05   -1.15588e+06   -1.15437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13682e+02   -2.11763e+02   -8.63870e+01    3.90817e-06

           Step           Time
         825000     1650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.79040e+03    1.55956e+04    1.06203e+04    9.44978e+02   -2.66873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49547e+03    7.02960e+04    2.31803e+05   -1.43874e+04   -1.78335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01440e+04   -1.44971e+06    2.87869e+05   -1.16185e+06   -1.15434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10539e+02   -2.13487e+02    2.86566e+01    3.79753e-06

           Step           Time
         830000     1660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.84818e+03    1.59282e+04    1.05718e+04    9.05733e+02   -2.86380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53628e+03    7.00981e+04    2.31420e+05   -1.43586e+04   -1.78276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01848e+04   -1.44949e+06    2.89490e+05   -1.16000e+06   -1.15431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12288e+02   -2.12635e+02    1.86798e-01    3.77782e-06

           Step           Time
         835000     1670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.08986e+03    1.63115e+04    1.08413e+04    1.01802e+03   -2.81050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46696e+03    7.03395e+04    2.31380e+05   -1.43521e+04   -1.78014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00469e+04   -1.44581e+06    2.89607e+05   -1.15620e+06   -1.15427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12415e+02   -2.12444e+02   -3.21457e+00    3.93180e-06

           Step           Time
         840000     1680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.76402e+03    1.60119e+04    1.05029e+04    8.99416e+02   -2.85054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45941e+03    7.05122e+04    2.32078e+05   -1.43668e+04   -1.78389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01665e+04   -1.44971e+06    2.88571e+05   -1.16114e+06   -1.15427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11297e+02   -2.12880e+02   -6.73842e+00    4.07025e-06

           Step           Time
         845000     1690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.97198e+03    1.60041e+04    1.07842e+04    1.00641e+03   -2.82678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52837e+03    7.05379e+04    2.31257e+05   -1.43971e+04   -1.78379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00546e+04   -1.44987e+06    2.88760e+05   -1.16111e+06   -1.15422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11501e+02   -2.13777e+02   -1.04979e+01    3.74571e-06

           Step           Time
         850000     1700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.02026e+03    1.61421e+04    1.06592e+04    9.34992e+02   -2.55546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35701e+03    6.99035e+04    2.30584e+05   -1.43416e+04   -1.77936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.95082e+03   -1.44671e+06    2.87812e+05   -1.15890e+06   -1.15420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10479e+02   -2.12133e+02   -5.71898e+01    4.00599e-06

           Step           Time
         855000     1710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.56816e+03    1.58784e+04    1.06472e+04    9.70068e+02   -2.72834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51335e+03    7.02324e+04    2.32070e+05   -1.43741e+04   -1.78344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01139e+04   -1.44955e+06    2.88647e+05   -1.16090e+06   -1.15421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11379e+02   -2.13093e+02    6.57225e+01    3.92671e-06

           Step           Time
         860000     1720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.15949e+03    1.60491e+04    1.06042e+04    8.86520e+02   -2.80198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.30864e+03    7.01218e+04    2.29416e+05   -1.43767e+04   -1.77951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01295e+04   -1.44801e+06    2.89366e+05   -1.15865e+06   -1.15417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12154e+02   -2.13171e+02   -1.14301e+02    3.87959e-06

           Step           Time
         865000     1730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.93788e+03    1.62153e+04    1.06627e+04    9.49639e+02   -2.68912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44244e+03    6.99332e+04    2.29819e+05   -1.43247e+04   -1.77900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02616e+04   -1.44679e+06    2.88689e+05   -1.15810e+06   -1.15411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11424e+02   -2.11633e+02   -1.06766e+02    4.03774e-06

           Step           Time
         870000     1740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.82503e+03    1.59097e+04    1.06649e+04    9.64080e+02   -2.73116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50882e+03    7.01950e+04    2.32351e+05   -1.43915e+04   -1.78121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.97084e+03   -1.44694e+06    2.90181e+05   -1.15676e+06   -1.15409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13034e+02   -2.13609e+02    1.75567e+02    4.05309e-06

           Step           Time
         875000     1750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.92089e+03    1.57335e+04    1.05993e+04    9.68844e+02   -2.80029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46349e+03    7.03140e+04    2.31524e+05   -1.43615e+04   -1.78241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01584e+04   -1.44889e+06    2.88165e+05   -1.16073e+06   -1.15409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10859e+02   -2.12721e+02   -1.39936e+02    3.75147e-06

           Step           Time
         880000     1760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.09676e+03    1.56578e+04    1.07235e+04    9.65470e+02   -2.70918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46178e+03    7.00665e+04    2.32984e+05   -1.44233e+04   -1.78580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.91324e+03   -1.45106e+06    2.90523e+05   -1.16054e+06   -1.15407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13403e+02   -2.14553e+02    8.18365e+01    3.97889e-06

           Step           Time
         885000     1770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.18278e+03    1.58752e+04    1.06284e+04    9.90321e+02   -2.72907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47065e+03    7.03078e+04    2.28183e+05   -1.43456e+04   -1.77606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.95788e+03   -1.44554e+06    2.88694e+05   -1.15685e+06   -1.15404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11429e+02   -2.12251e+02   -1.55442e+02    4.05566e-06

           Step           Time
         890000     1780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.95059e+03    1.57397e+04    1.07404e+04    9.64583e+02   -2.70717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54479e+03    7.06548e+04    2.32420e+05   -1.43787e+04   -1.78450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.90436e+03   -1.44967e+06    2.90685e+05   -1.15899e+06   -1.15402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13577e+02   -2.13231e+02    6.83826e+01    3.87562e-06

           Step           Time
         895000     1790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.64374e+03    1.60496e+04    1.05462e+04    9.49900e+02   -2.76300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57280e+03    7.06564e+04    2.28425e+05   -1.43576e+04   -1.77785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01300e+04   -1.44699e+06    2.89272e+05   -1.15772e+06   -1.15400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12053e+02   -2.12607e+02   -8.30334e+01    4.04958e-06

           Step           Time
         900000     1800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.00168e+03    1.55951e+04    1.06292e+04    1.04027e+03   -2.73098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58937e+03    7.06774e+04    2.28252e+05   -1.43782e+04   -1.77976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.82525e+03   -1.44926e+06    2.90613e+05   -1.15864e+06   -1.15400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13500e+02   -2.13217e+02   -1.25593e+02    3.90555e-06

           Step           Time
         905000     1810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.62095e+03    1.58536e+04    1.06472e+04    9.46234e+02   -2.72670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56630e+03    7.05224e+04    2.32486e+05   -1.43613e+04   -1.78250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00977e+04   -1.44784e+06    2.89685e+05   -1.15816e+06   -1.15393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12498e+02   -2.12715e+02    1.18474e+02    3.97036e-06

           Step           Time
         910000     1820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.79110e+03    1.58928e+04    1.06342e+04    9.92195e+02   -2.59730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.69492e+03    7.01405e+04    2.31188e+05   -1.43592e+04   -1.78261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00498e+04   -1.44918e+06    2.89531e+05   -1.15965e+06   -1.15391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12333e+02   -2.12653e+02    8.37257e+01    3.80926e-06

           Step           Time
         915000     1830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.78359e+03    1.62030e+04    1.08917e+04    9.95441e+02   -2.67317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58693e+03    7.00932e+04    2.29905e+05   -1.43928e+04   -1.77819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01131e+04   -1.44569e+06    2.88292e+05   -1.15739e+06   -1.15388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10996e+02   -2.13649e+02    1.00349e+01    3.93309e-06

           Step           Time
         920000     1840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.06127e+03    1.58322e+04    1.06707e+04    1.02089e+03   -2.60772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54541e+03    7.02174e+04    2.31920e+05   -1.43971e+04   -1.78254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00261e+04   -1.44825e+06    2.89784e+05   -1.15847e+06   -1.15387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12605e+02   -2.13776e+02    1.14796e+02    3.93275e-06

           Step           Time
         925000     1850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.08274e+03    1.61508e+04    1.04989e+04    8.89455e+02   -2.66340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.32733e+03    7.07148e+04    2.28723e+05   -1.43715e+04   -1.78010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02030e+04   -1.44855e+06    2.90834e+05   -1.15771e+06   -1.15383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13738e+02   -2.13016e+02   -1.24577e+02    4.35123e-06

           Step           Time
         930000     1860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88573e+03    1.59268e+04    1.07516e+04    9.50431e+02   -2.79072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49073e+03    7.05584e+04    2.33041e+05   -1.43850e+04   -1.78407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.93073e+03   -1.44871e+06    2.89555e+05   -1.15915e+06   -1.15382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12358e+02   -2.13416e+02    1.43553e+02    4.06432e-06

           Step           Time
         935000     1870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.83125e+03    1.61714e+04    1.06350e+04    9.27849e+02   -2.70487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48376e+03    7.08183e+04    2.30807e+05   -1.43504e+04   -1.78284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00066e+04   -1.44922e+06    2.89786e+05   -1.15943e+06   -1.15376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12607e+02   -2.12394e+02   -6.87643e+01    4.04804e-06

           Step           Time
         940000     1880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.97068e+03    1.62608e+04    1.07400e+04    9.36151e+02   -2.73571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52600e+03    7.03177e+04    2.31133e+05   -1.44011e+04   -1.78221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00684e+04   -1.44839e+06    2.88171e+05   -1.16022e+06   -1.15369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10865e+02   -2.13896e+02   -3.61007e+01    3.96507e-06

           Step           Time
         945000     1890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.83291e+03    1.59246e+04    1.06774e+04    1.04912e+03   -2.68023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54682e+03    7.07132e+04    2.30377e+05   -1.43573e+04   -1.77867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00494e+04   -1.44553e+06    2.89515e+05   -1.15602e+06   -1.15371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12316e+02   -2.12598e+02    7.46925e+01    4.26724e-06

           Step           Time
         950000     1900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.84410e+03    1.61507e+04    1.06694e+04    9.33305e+02   -2.65020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38114e+03    7.04444e+04    2.31284e+05   -1.43471e+04   -1.78370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00279e+04   -1.44996e+06    2.88869e+05   -1.16109e+06   -1.15368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11618e+02   -2.12294e+02   -5.88168e+01    3.90555e-06

           Step           Time
         955000     1910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88194e+03    1.58398e+04    1.05143e+04    9.82775e+02   -2.84718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42860e+03    7.06690e+04    2.33248e+05   -1.43862e+04   -1.78669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.98195e+03   -1.45137e+06    2.90350e+05   -1.16102e+06   -1.15370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13216e+02   -2.13454e+02   -1.11292e+01    4.02696e-06

           Step           Time
         960000     1920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.78695e+03    1.61760e+04    1.04924e+04    1.00784e+03   -2.87647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43959e+03    7.09461e+04    2.29621e+05   -1.43500e+04   -1.77966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01550e+04   -1.44727e+06    2.90211e+05   -1.15705e+06   -1.15365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.12382e+02   -1.46762e+01    3.94509e-06

           Step           Time
         965000     1930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.94411e+03    1.59948e+04    1.07715e+04    1.00001e+03   -2.74198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40952e+03    7.01546e+04    2.32923e+05   -1.44023e+04   -1.78251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01024e+04   -1.44736e+06    2.89864e+05   -1.15749e+06   -1.15363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12691e+02   -2.13929e+02    1.29496e+02    3.91303e-06

           Step           Time
         970000     1940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.16651e+03    1.60455e+04    1.06207e+04    9.89356e+02   -2.73752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38020e+03    7.01909e+04    2.32160e+05   -1.43477e+04   -1.78134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01228e+04   -1.44675e+06    2.89209e+05   -1.15754e+06   -1.15357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11985e+02   -2.12312e+02    1.18574e+01    3.92512e-06

           Step           Time
         975000     1950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.02440e+03    1.58514e+04    1.05144e+04    9.24358e+02   -2.78799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.29648e+03    7.08119e+04    2.33425e+05   -1.43932e+04   -1.78549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01357e+04   -1.44968e+06    2.88714e+05   -1.16097e+06   -1.15357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11451e+02   -2.13661e+02   -2.17519e+01    3.98097e-06

           Step           Time
         980000     1960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.82931e+03    1.61926e+04    1.05922e+04    9.69598e+02   -2.75615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59389e+03    7.02950e+04    2.31412e+05   -1.43722e+04   -1.78120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01000e+04   -1.44735e+06    2.88571e+05   -1.15878e+06   -1.15350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11296e+02   -2.13038e+02    1.04291e+02    3.89117e-06

           Step           Time
         985000     1970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.64698e+03    1.62672e+04    1.05572e+04    9.90070e+02   -2.73322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63600e+03    7.04078e+04    2.30439e+05   -1.43585e+04   -1.78040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00864e+04   -1.44746e+06    2.89309e+05   -1.15815e+06   -1.15349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12094e+02   -2.12633e+02    4.49600e+01    3.93613e-06

           Step           Time
         990000     1980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.97209e+03    1.57723e+04    1.06102e+04    1.01944e+03   -2.75602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56815e+03    7.08789e+04    2.30064e+05   -1.43701e+04   -1.78226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00868e+04   -1.44942e+06    2.88880e+05   -1.16054e+06   -1.15345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11630e+02   -2.12977e+02   -1.03136e+02    3.93842e-06

           Step           Time
         995000     1990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.92432e+03    1.59086e+04    1.06822e+04    9.20147e+02   -2.79972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44410e+03    7.04060e+04    2.30857e+05   -1.43733e+04   -1.78154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.95193e+03   -1.44862e+06    2.88318e+05   -1.16030e+06   -1.15342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11025e+02   -2.13071e+02   -7.75590e+01    3.90730e-06

           Step           Time
        1000000     2000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.78869e+03    1.62421e+04    1.06585e+04    9.98795e+02   -2.71649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50870e+03    7.04700e+04    2.30916e+05   -1.43965e+04   -1.78224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02061e+04   -1.44856e+06    2.89985e+05   -1.15858e+06   -1.15338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12822e+02   -2.13759e+02    1.59538e+01    3.95159e-06

           Step           Time
        1005000     2010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.01247e+03    1.58732e+04    1.07574e+04    9.69369e+02   -2.72204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42311e+03    7.03015e+04    2.30068e+05   -1.43830e+04   -1.77872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.91390e+03   -1.44651e+06    2.89266e+05   -1.15724e+06   -1.15338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12046e+02   -2.13358e+02   -5.02737e+01    3.99367e-06

           Step           Time
        1010000     2020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.83909e+03    1.58708e+04    1.07221e+04    9.62854e+02   -2.77805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42815e+03    7.09503e+04    2.33491e+05   -1.43595e+04   -1.78476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00218e+04   -1.44861e+06    2.89120e+05   -1.15949e+06   -1.15331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11889e+02   -2.12662e+02    1.15692e+02    3.67186e-06

           Step           Time
        1015000     2030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.72358e+03    1.58344e+04    1.07414e+04    9.42397e+02   -2.84649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52472e+03    7.04972e+04    2.32887e+05   -1.43632e+04   -1.78494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01456e+04   -1.44985e+06    2.88372e+05   -1.16148e+06   -1.15332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11082e+02   -2.12771e+02    5.57900e+01    3.80066e-06

           Step           Time
        1020000     2040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.98470e+03    1.59416e+04    1.06403e+04    8.88308e+02   -2.71442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44776e+03    7.04257e+04    2.31445e+05   -1.43739e+04   -1.78419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00367e+04   -1.45047e+06    2.87640e+05   -1.16283e+06   -1.15328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10293e+02   -2.13088e+02   -7.08166e+01    3.80004e-06

           Step           Time
        1025000     2050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.84913e+03    1.57649e+04    1.11775e+04    9.28949e+02   -2.83917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58961e+03    7.06813e+04    2.30393e+05   -1.43705e+04   -1.78266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00489e+04   -1.44943e+06    2.90071e+05   -1.15936e+06   -1.15329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12915e+02   -2.12988e+02   -5.76461e+01    3.91793e-06

           Step           Time
        1030000     2060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88129e+03    1.56174e+04    1.06929e+04    9.40074e+02   -2.79850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43904e+03    7.10718e+04    2.30107e+05   -1.43950e+04   -1.78314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.87312e+03   -1.45071e+06    2.88371e+05   -1.16234e+06   -1.15326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11081e+02   -2.13714e+02   -1.48038e+01    3.86391e-06

           Step           Time
        1035000     2070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88229e+03    1.58103e+04    1.07811e+04    1.00071e+03   -2.77296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50027e+03    7.12370e+04    2.32192e+05   -1.42978e+04   -1.78141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01186e+04   -1.44596e+06    2.88294e+05   -1.15766e+06   -1.15323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10998e+02   -2.10839e+02    8.88509e+00    3.96621e-06

           Step           Time
        1040000     2080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.90058e+03    1.59620e+04    1.06546e+04    9.71662e+02   -2.75191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41637e+03    7.05957e+04    2.29079e+05   -1.43481e+04   -1.77802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01191e+04   -1.44642e+06    2.88715e+05   -1.15770e+06   -1.15320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11452e+02   -2.12324e+02   -8.89385e+01    4.06576e-06

           Step           Time
        1045000     2090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.97183e+03    1.60330e+04    1.07910e+04    9.68730e+02   -2.83780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51445e+03    7.01408e+04    2.29108e+05   -1.43416e+04   -1.77666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00240e+04   -1.44529e+06    2.89035e+05   -1.15626e+06   -1.15323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11797e+02   -2.12133e+02   -1.60752e+01    4.03578e-06

           Step           Time
        1050000     2100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.13703e+03    1.61658e+04    1.07203e+04    9.75520e+02   -2.74716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50869e+03    7.05711e+04    2.31037e+05   -1.43306e+04   -1.78083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01664e+04   -1.44662e+06    2.90203e+05   -1.15642e+06   -1.15315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13057e+02   -2.11809e+02   -2.50259e+01    3.96561e-06

           Step           Time
        1055000     2110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.70080e+03    1.58211e+04    1.06586e+04    1.01212e+03   -2.81940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62236e+03    7.09891e+04    2.31189e+05   -1.43803e+04   -1.78130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00450e+04   -1.44746e+06    2.89011e+05   -1.15845e+06   -1.15314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11771e+02   -2.13277e+02    8.06886e+01    3.98019e-06

           Step           Time
        1060000     2120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.75274e+03    1.58468e+04    1.05132e+04    9.70189e+02   -2.73363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54416e+03    7.00971e+04    2.34460e+05   -1.43650e+04   -1.78696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.90703e+03   -1.45097e+06    2.88193e+05   -1.16277e+06   -1.15314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10889e+02   -2.12826e+02    7.25343e+01    4.06714e-06

           Step           Time
        1065000     2130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.83235e+03    1.57344e+04    1.05906e+04    9.70274e+02   -2.73574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.68270e+03    7.06641e+04    2.31426e+05   -1.43744e+04   -1.78280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01701e+04   -1.44884e+06    2.89545e+05   -1.15930e+06   -1.15309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12347e+02   -2.13103e+02    2.96555e+01    3.80509e-06

           Step           Time
        1070000     2140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.93271e+03    1.60015e+04    1.06602e+04    9.64383e+02   -2.74615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38476e+03    7.00799e+04    2.31895e+05   -1.43549e+04   -1.78181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00917e+04   -1.44790e+06    2.88644e+05   -1.15926e+06   -1.15307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11375e+02   -2.12525e+02   -4.14980e+01    3.93694e-06

           Step           Time
        1075000     2150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.09010e+03    1.58651e+04    1.07687e+04    9.22856e+02   -2.72992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48003e+03    6.99526e+04    2.31653e+05   -1.43245e+04   -1.78077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01057e+04   -1.44698e+06    2.88590e+05   -1.15839e+06   -1.15304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11318e+02   -2.11627e+02   -2.98720e+01    3.94712e-06

           Step           Time
        1080000     2160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.89949e+03    1.56923e+04    1.05948e+04    1.00645e+03   -2.77632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42013e+03    7.04949e+04    2.33826e+05   -1.44042e+04   -1.78762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00088e+04   -1.45186e+06    2.89265e+05   -1.16259e+06   -1.15299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12046e+02   -2.13988e+02    1.05316e+02    4.04970e-06

           Step           Time
        1085000     2170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.84466e+03    1.56113e+04    1.07014e+04    1.04525e+03   -2.73458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61811e+03    7.04134e+04    2.33345e+05   -1.43643e+04   -1.78468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00021e+04   -1.44920e+06    2.89686e+05   -1.15951e+06   -1.15300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12500e+02   -2.12806e+02    7.27993e+01    3.88894e-06

           Step           Time
        1090000     2180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.98670e+03    1.60200e+04    1.06700e+04    9.03392e+02   -2.69662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57990e+03    7.02772e+04    2.30987e+05   -1.43984e+04   -1.78179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01129e+04   -1.44834e+06    2.89985e+05   -1.15836e+06   -1.15296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12823e+02   -2.13814e+02    1.02835e+02    4.05820e-06

           Step           Time
        1095000     2190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.92643e+03    1.57185e+04    1.07248e+04    9.98922e+02   -2.72585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47806e+03    7.04249e+04    2.31812e+05   -1.43449e+04   -1.78305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01249e+04   -1.44891e+06    2.90091e+05   -1.15882e+06   -1.15297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12936e+02   -2.12230e+02   -9.62692e-01    4.01882e-06

           Step           Time
        1100000     2200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.96113e+03    1.57756e+04    1.06883e+04    1.01828e+03   -2.69429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47062e+03    7.01690e+04    2.29596e+05   -1.43894e+04   -1.78083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00378e+04   -1.44920e+06    2.89330e+05   -1.15986e+06   -1.15294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12116e+02   -2.13548e+02   -8.25094e+01    3.83223e-06

           Step           Time
        1105000     2210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.85171e+03    1.59498e+04    1.05842e+04    9.60626e+02   -2.77408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47978e+03    7.07759e+04    2.29462e+05   -1.43643e+04   -1.77931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.98975e+03   -1.44740e+06    2.88072e+05   -1.15933e+06   -1.15288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10758e+02   -2.12803e+02   -5.06949e+01    3.94230e-06

           Step           Time
        1110000     2220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.07118e+03    1.58639e+04    1.05898e+04    9.11370e+02   -2.73847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49345e+03    7.04026e+04    2.30355e+05   -1.43312e+04   -1.78120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02666e+04   -1.44832e+06    2.88939e+05   -1.15938e+06   -1.15288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11694e+02   -2.11826e+02   -1.30082e+02    4.02910e-06

           Step           Time
        1115000     2230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.96978e+03    1.61242e+04    1.06869e+04    9.83043e+02   -2.81178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52144e+03    7.06293e+04    2.28764e+05   -1.43531e+04   -1.77906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02281e+04   -1.44732e+06    2.90228e+05   -1.15709e+06   -1.15284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13084e+02   -2.12473e+02   -5.84388e+01    4.03236e-06

           Step           Time
        1120000     2240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.87810e+03    1.59371e+04    1.06301e+04    9.55065e+02   -2.66970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53999e+03    7.07187e+04    2.29991e+05   -1.43620e+04   -1.77986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01084e+04   -1.44713e+06    2.88756e+05   -1.15838e+06   -1.15282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11496e+02   -2.12737e+02   -1.35793e+01    4.02389e-06

           Step           Time
        1125000     2250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.79196e+03    1.58613e+04    1.06076e+04    9.91175e+02   -2.72034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49682e+03    7.05211e+04    2.31702e+05   -1.43767e+04   -1.78228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02881e+04   -1.44812e+06    2.88100e+05   -1.16002e+06   -1.15277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10789e+02   -2.13173e+02    2.39523e+01    3.99966e-06

           Step           Time
        1130000     2260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.78019e+03    1.61153e+04    1.04823e+04    9.93389e+02   -2.66032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52805e+03    7.04323e+04    2.32642e+05   -1.43877e+04   -1.78197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02127e+04   -1.44683e+06    2.88487e+05   -1.15834e+06   -1.15274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11206e+02   -2.13498e+02    1.05345e+02    4.06658e-06

           Step           Time
        1135000     2270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.83848e+03    1.61678e+04    1.05550e+04    9.93607e+02   -2.68032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45621e+03    7.02710e+04    2.31220e+05   -1.43624e+04   -1.78251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01058e+04   -1.44894e+06    2.89748e+05   -1.15920e+06   -1.15277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12567e+02   -2.12747e+02   -1.53514e+01    3.89899e-06

           Step           Time
        1140000     2280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.58711e+03    1.57683e+04    1.07238e+04    9.95535e+02   -2.73475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63438e+03    7.07158e+04    2.31717e+05   -1.44097e+04   -1.78553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00203e+04   -1.45151e+06    2.90124e+05   -1.16139e+06   -1.15274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12972e+02   -2.14151e+02    8.44492e+01    3.93771e-06

           Step           Time
        1145000     2290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.77448e+03    1.55079e+04    1.06826e+04    9.33224e+02   -2.73623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61102e+03    7.08684e+04    2.30322e+05   -1.43672e+04   -1.78211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.99617e+03   -1.44952e+06    2.87881e+05   -1.16164e+06   -1.15272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10553e+02   -2.12890e+02   -2.31900e+01    3.80339e-06

           Step           Time
        1150000     2300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.78341e+03    1.58278e+04    1.05321e+04    9.59217e+02   -2.75310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42173e+03    7.10587e+04    2.31656e+05   -1.43774e+04   -1.78336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.99918e+03   -1.44925e+06    2.88996e+05   -1.16025e+06   -1.15267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11755e+02   -2.13192e+02    6.70456e+01    4.05525e-06

           Step           Time
        1155000     2310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.76694e+03    1.62005e+04    1.05604e+04    8.93037e+02   -2.75600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43635e+03    7.06852e+04    2.31727e+05   -1.43973e+04   -1.78405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01122e+04   -1.44982e+06    2.88915e+05   -1.16091e+06   -1.15263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11668e+02   -2.13782e+02   -1.83463e+01    4.04686e-06

           Step           Time
        1160000     2320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.82991e+03    1.57739e+04    1.05050e+04    9.28724e+02   -2.79105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50393e+03    7.08624e+04    2.33246e+05   -1.43968e+04   -1.78570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.98671e+03   -1.45025e+06    2.89624e+05   -1.16063e+06   -1.15266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12433e+02   -2.13768e+02    1.34572e+02    3.98281e-06

           Step           Time
        1165000     2330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.86802e+03    1.55675e+04    1.06562e+04    1.03305e+03   -2.67863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56895e+03    7.03031e+04    2.31717e+05   -1.44016e+04   -1.78453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00633e+04   -1.45084e+06    2.88697e+05   -1.16214e+06   -1.15259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11432e+02   -2.13910e+02    1.56305e+01    3.96416e-06

           Step           Time
        1170000     2340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91464e+03    1.60300e+04    1.07010e+04    9.46775e+02   -2.73118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58666e+03    7.00391e+04    2.29233e+05   -1.43865e+04   -1.77873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.85582e+03   -1.44754e+06    2.88043e+05   -1.15950e+06   -1.15258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10727e+02   -2.13462e+02   -2.37335e+01    3.96764e-06

           Step           Time
        1175000     2350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.04052e+03    1.61955e+04    1.05945e+04    8.96577e+02   -2.64419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.62972e+03    7.04298e+04    2.30999e+05   -1.43218e+04   -1.78067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01272e+04   -1.44672e+06    2.91159e+05   -1.15556e+06   -1.15253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14089e+02   -2.11549e+02   -3.48275e+01    4.11594e-06

           Step           Time
        1180000     2360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.83467e+03    1.61955e+04    1.05833e+04    9.38804e+02   -2.75830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47740e+03    7.07505e+04    2.31162e+05   -1.44000e+04   -1.78279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01707e+04   -1.44884e+06    2.90014e+05   -1.15882e+06   -1.15254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12853e+02   -2.13863e+02    1.02525e+02    4.01123e-06

           Step           Time
        1185000     2370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.05140e+03    1.61004e+04    1.06253e+04    1.01052e+03   -2.66134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43989e+03    7.07172e+04    2.31566e+05   -1.43638e+04   -1.78208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00420e+04   -1.44755e+06    2.90113e+05   -1.15744e+06   -1.15251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12961e+02   -2.12789e+02   -5.46248e+01    4.05280e-06

           Step           Time
        1190000     2380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.82093e+03    1.60573e+04    1.06225e+04    9.50657e+02   -2.71977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44530e+03    7.05007e+04    2.32478e+05   -1.43942e+04   -1.78618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.89109e+03   -1.45153e+06    2.88307e+05   -1.16322e+06   -1.15247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11012e+02   -2.13689e+02    7.27888e+01    3.97698e-06

           Step           Time
        1195000     2390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.71350e+03    1.58318e+04    1.07123e+04    9.96197e+02   -2.70687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49758e+03    7.11228e+04    2.34310e+05   -1.44004e+04   -1.78871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.77932e+03   -1.45185e+06    2.88227e+05   -1.16363e+06   -1.15244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10926e+02   -2.13874e+02    1.42611e+02    4.02455e-06

           Step           Time
        1200000     2400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.85719e+03    1.57349e+04    1.06757e+04    9.83439e+02   -2.64989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57364e+03    7.04610e+04    2.31957e+05   -1.43754e+04   -1.78398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.99018e+03   -1.44977e+06    2.88184e+05   -1.16159e+06   -1.15240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10880e+02   -2.13133e+02    2.56484e+01    4.08805e-06

           Step           Time
        1205000     2410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88267e+03    1.58805e+04    1.06137e+04    9.14577e+02   -2.62324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54272e+03    7.09330e+04    2.31018e+05   -1.43341e+04   -1.78272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00966e+04   -1.44879e+06    2.90304e+05   -1.15849e+06   -1.15237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13166e+02   -2.11911e+02   -5.14536e+00    4.05222e-06

           Step           Time
        1210000     2420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.03624e+03    1.58802e+04    1.06728e+04    9.45879e+02   -2.63914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35064e+03    7.05379e+04    2.32020e+05   -1.43982e+04   -1.78059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.97895e+03   -1.44621e+06    2.89514e+05   -1.15669e+06   -1.15237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12314e+02   -2.13809e+02    6.61420e+01    3.98979e-06

           Step           Time
        1215000     2430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.87137e+03    1.54306e+04    1.08248e+04    1.03135e+03   -2.72333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48098e+03    7.03298e+04    2.30575e+05   -1.43561e+04   -1.78088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00767e+04   -1.44834e+06    2.87814e+05   -1.16053e+06   -1.15230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10481e+02   -2.12562e+02   -9.18645e+01    4.13282e-06

           Step           Time
        1220000     2440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.04872e+03    1.59065e+04    1.06737e+04    9.41278e+02   -2.71835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61997e+03    7.04344e+04    2.28783e+05   -1.43686e+04   -1.77908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00262e+04   -1.44773e+06    2.89160e+05   -1.15857e+06   -1.15229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11933e+02   -2.12932e+02   -9.36972e+01    4.00716e-06

           Step           Time
        1225000     2450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.95965e+03    1.58969e+04    1.05956e+04    9.35550e+02   -2.76289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51589e+03    7.04630e+04    2.30774e+05   -1.43821e+04   -1.77890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00396e+04   -1.44587e+06    2.89809e+05   -1.15606e+06   -1.15228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12633e+02   -2.13333e+02    8.98033e+01    4.05434e-06

           Step           Time
        1230000     2460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91016e+03    1.58790e+04    1.06626e+04    1.03098e+03   -2.82912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59652e+03    7.05986e+04    2.29163e+05   -1.43295e+04   -1.77868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.98239e+03   -1.44702e+06    2.90538e+05   -1.15648e+06   -1.15225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13419e+02   -2.11776e+02   -5.20117e+01    4.11275e-06

           Step           Time
        1235000     2470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.05525e+03    1.58844e+04    1.06629e+04    9.44495e+02   -2.67802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47543e+03    7.07709e+04    2.32383e+05   -1.43625e+04   -1.78291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01656e+04   -1.44760e+06    2.89251e+05   -1.15835e+06   -1.15224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12031e+02   -2.12751e+02    3.80462e+01    3.98497e-06

           Step           Time
        1240000     2480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.70492e+03    1.54995e+04    1.07015e+04    9.44781e+02   -2.70297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57256e+03    7.10456e+04    2.31720e+05   -1.43514e+04   -1.78256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.03041e+04   -1.44812e+06    2.88440e+05   -1.15968e+06   -1.15221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11155e+02   -2.12422e+02    6.07902e+01    3.95053e-06

           Step           Time
        1245000     2490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.98155e+03    1.57385e+04    1.06955e+04    8.87220e+02   -2.69676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49240e+03    7.06072e+04    2.31218e+05   -1.43787e+04   -1.78358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00333e+04   -1.45000e+06    2.89741e+05   -1.16026e+06   -1.15218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12559e+02   -2.13229e+02   -4.47915e+01    3.88907e-06

           Step           Time
        1250000     2500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.93829e+03    1.58060e+04    1.07156e+04    9.35503e+02   -2.75726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51816e+03    7.07892e+04    2.31799e+05   -1.43922e+04   -1.78407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01467e+04   -1.44957e+06    2.88418e+05   -1.16116e+06   -1.15215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11132e+02   -2.13630e+02    5.25496e+01    3.99569e-06

           Step           Time
        1255000     2510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.98365e+03    1.56836e+04    1.06686e+04    9.07042e+02   -2.73769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49208e+03    7.06229e+04    2.32659e+05   -1.43803e+04   -1.78476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01376e+04   -1.44972e+06    2.89184e+05   -1.16054e+06   -1.15213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11958e+02   -2.13278e+02    8.19145e+01    3.95685e-06

           Step           Time
        1260000     2520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.73039e+03    1.61156e+04    1.06274e+04    9.78372e+02   -2.67011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50315e+03    7.04591e+04    2.31305e+05   -1.43393e+04   -1.78245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00253e+04   -1.44871e+06    2.90775e+05   -1.15794e+06   -1.15213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13675e+02   -2.12067e+02   -6.92159e+00    4.12354e-06

           Step           Time
        1265000     2530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.68523e+03    1.58807e+04    1.06894e+04    1.00244e+03   -2.69587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45412e+03    7.07078e+04    2.32008e+05   -1.43746e+04   -1.78409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00127e+04   -1.44972e+06    2.89555e+05   -1.16016e+06   -1.15209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12359e+02   -2.13108e+02   -1.61964e+01    4.09303e-06

           Step           Time
        1270000     2540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.71472e+03    1.59274e+04    1.05844e+04    9.50844e+02   -2.80781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47379e+03    7.08046e+04    2.32388e+05   -1.43626e+04   -1.78435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00297e+04   -1.44964e+06    2.88969e+05   -1.16067e+06   -1.15210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11726e+02   -2.12753e+02    4.37787e+01    3.96537e-06

           Step           Time
        1275000     2550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.72431e+03    1.56875e+04    1.06345e+04    9.59642e+02   -2.64404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53564e+03    7.07132e+04    2.30925e+05   -1.43607e+04   -1.78342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01249e+04   -1.45012e+06    2.89833e+05   -1.16029e+06   -1.15204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12658e+02   -2.12698e+02   -4.75673e+01    3.99876e-06

           Step           Time
        1280000     2560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.98206e+03    1.54700e+04    1.06759e+04    9.53227e+02   -2.70178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51389e+03    7.09295e+04    2.31132e+05   -1.43722e+04   -1.78305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00590e+04   -1.44941e+06    2.87762e+05   -1.16165e+06   -1.15197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10424e+02   -2.13038e+02   -1.64601e+01    3.90851e-06

           Step           Time
        1285000     2570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.95439e+03    1.59414e+04    1.05594e+04    9.82897e+02   -2.69489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41268e+03    7.05224e+04    2.30846e+05   -1.43486e+04   -1.78285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00375e+04   -1.44964e+06    2.87531e+05   -1.16211e+06   -1.15200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10175e+02   -2.12339e+02   -1.27577e+02    4.14638e-06

           Step           Time
        1290000     2580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.80629e+03    1.59020e+04    1.06409e+04    1.01215e+03   -2.79270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51528e+03    7.12110e+04    2.30343e+05   -1.43797e+04   -1.78092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.87691e+03   -1.44778e+06    2.90320e+05   -1.15746e+06   -1.15200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13183e+02   -2.13259e+02   -5.70481e+01    3.94179e-06

           Step           Time
        1295000     2590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.81525e+03    1.56519e+04    1.05578e+04    9.41955e+02   -2.74438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50089e+03    7.07354e+04    2.31367e+05   -1.43521e+04   -1.78520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.94847e+03   -1.45178e+06    2.90480e+05   -1.16130e+06   -1.15200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13356e+02   -2.12443e+02   -2.79724e+00    3.95809e-06

           Step           Time
        1300000     2600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.68889e+03    1.59164e+04    1.06955e+04    9.50576e+02   -2.69156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61932e+03    7.06139e+04    2.31240e+05   -1.43747e+04   -1.78245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.99007e+03   -1.44880e+06    2.90601e+05   -1.15820e+06   -1.15194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13487e+02   -2.13114e+02    9.77968e+01    3.94689e-06

           Step           Time
        1305000     2610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.82392e+03    1.63143e+04    1.05727e+04    9.64122e+02   -2.76773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43833e+03    7.01490e+04    2.30815e+05   -1.43307e+04   -1.78142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01545e+04   -1.44828e+06    2.89285e+05   -1.15900e+06   -1.15191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12068e+02   -2.11812e+02   -7.96166e+01    4.07296e-06

           Step           Time
        1310000     2620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.87078e+03    1.59527e+04    1.06317e+04    9.47514e+02   -2.66248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41171e+03    7.10264e+04    2.30615e+05   -1.43594e+04   -1.78195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01508e+04   -1.44837e+06    2.90008e+05   -1.15836e+06   -1.15188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12848e+02   -2.12659e+02   -4.39866e+01    3.95462e-06

           Step           Time
        1315000     2630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.64174e+03    1.57943e+04    1.07201e+04    9.44308e+02   -2.67429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49096e+03    7.05493e+04    2.28802e+05   -1.43495e+04   -1.77829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01450e+04   -1.44723e+06    2.89698e+05   -1.15753e+06   -1.15188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12513e+02   -2.12368e+02   -7.26835e+01    3.96359e-06

           Step           Time
        1320000     2640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.65087e+03    1.57477e+04    1.06556e+04    9.49508e+02   -2.68336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43159e+03    7.09700e+04    2.30876e+05   -1.43439e+04   -1.78280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01161e+04   -1.44943e+06    2.88933e+05   -1.16049e+06   -1.15184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11687e+02   -2.12202e+02   -2.09571e+01    4.05843e-06

           Step           Time
        1325000     2650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.99409e+03    1.60379e+04    1.06334e+04    9.89251e+02   -2.76516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47674e+03    7.07795e+04    2.30033e+05   -1.43620e+04   -1.78003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.94102e+03   -1.44727e+06    2.89815e+05   -1.15746e+06   -1.15177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12639e+02   -2.12736e+02   -3.79994e+01    3.91188e-06

           Step           Time
        1330000     2660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.94738e+03    1.55608e+04    1.05620e+04    9.22912e+02   -2.63567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47508e+03    7.07845e+04    2.30349e+05   -1.43547e+04   -1.77995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00060e+04   -1.44733e+06    2.89846e+05   -1.15749e+06   -1.15178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12672e+02   -2.12520e+02   -1.03838e+02    3.90251e-06

           Step           Time
        1335000     2670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.82929e+03    1.59705e+04    1.04005e+04    8.87748e+02   -2.72425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46326e+03    7.05514e+04    2.31754e+05   -1.43909e+04   -1.78581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00182e+04   -1.45205e+06    2.88138e+05   -1.16391e+06   -1.15170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10830e+02   -2.13591e+02   -3.32750e+01    3.97044e-06

           Step           Time
        1340000     2680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.04698e+03    1.57558e+04    1.06743e+04    1.02021e+03   -2.77355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50036e+03    7.03875e+04    2.30596e+05   -1.43590e+04   -1.78215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.87746e+03   -1.44943e+06    2.88079e+05   -1.16135e+06   -1.15169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10766e+02   -2.12648e+02   -8.64589e+01    4.22970e-06

           Step           Time
        1345000     2690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.67254e+03    1.59844e+04    1.07111e+04    9.95180e+02   -2.68329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51073e+03    7.12596e+04    2.29378e+05   -1.43710e+04   -1.78013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.99916e+03   -1.44767e+06    2.88621e+05   -1.15905e+06   -1.15167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11351e+02   -2.13004e+02    1.72756e+01    3.99864e-06

           Step           Time
        1350000     2700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.82309e+03    1.60048e+04    1.05041e+04    9.65409e+02   -2.67011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59423e+03    7.06639e+04    2.29617e+05   -1.43598e+04   -1.78171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02108e+04   -1.44935e+06    2.91471e+05   -1.15788e+06   -1.15167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14426e+02   -2.12670e+02   -4.80664e+01    3.86093e-06

Writing checkpoint, step 1350100 at Mon Apr 15 13:43:43 2024


           Step           Time
        1355000     2710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.74068e+03    1.57137e+04    1.07635e+04    9.93114e+02   -2.77256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53389e+03    7.10266e+04    2.29739e+05   -1.43469e+04   -1.77977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01306e+04   -1.44725e+06    2.90473e+05   -1.15678e+06   -1.15163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13349e+02   -2.12289e+02    3.00898e+01    4.14866e-06

           Step           Time
        1360000     2720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.77951e+03    1.60548e+04    1.04449e+04    1.01626e+03   -2.64516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49632e+03    7.04456e+04    2.29749e+05   -1.43585e+04   -1.78186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.96146e+03   -1.44992e+06    2.87737e+05   -1.16218e+06   -1.15160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10397e+02   -2.12633e+02   -9.73199e+01    4.03592e-06

           Step           Time
        1365000     2730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.10833e+03    1.60395e+04    1.07116e+04    9.63126e+02   -2.72671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51047e+03    7.00490e+04    2.31243e+05   -1.43693e+04   -1.78240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00520e+04   -1.44882e+06    2.90144e+05   -1.15867e+06   -1.15159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12994e+02   -2.12953e+02   -1.81868e+01    4.10923e-06

           Step           Time
        1370000     2740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.99835e+03    1.61899e+04    1.04817e+04    9.50863e+02   -2.71452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35868e+03    7.04310e+04    2.28002e+05   -1.43583e+04   -1.77841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00055e+04   -1.44806e+06    2.89967e+05   -1.15810e+06   -1.15160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12803e+02   -2.12627e+02   -2.52545e+02    4.02650e-06

           Step           Time
        1375000     2750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.89277e+03    1.58803e+04    1.06334e+04    1.03701e+03   -2.79868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52255e+03    7.06903e+04    2.31662e+05   -1.43993e+04   -1.78154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01517e+04   -1.44726e+06    2.88974e+05   -1.15829e+06   -1.15151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11732e+02   -2.13840e+02    1.05284e+02    3.96986e-06

           Step           Time
        1380000     2760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.80659e+03    1.55941e+04    1.08300e+04    9.40287e+02   -2.83765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55061e+03    7.09848e+04    2.29706e+05   -1.44021e+04   -1.78247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00161e+04   -1.45028e+06    2.88518e+05   -1.16176e+06   -1.15151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11239e+02   -2.13925e+02   -5.13454e+01    4.07552e-06

           Step           Time
        1385000     2770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.74724e+03    1.59573e+04    1.05488e+04    9.69806e+02   -2.79463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42650e+03    7.01383e+04    2.31599e+05   -1.43436e+04   -1.78308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01746e+04   -1.44965e+06    2.86541e+05   -1.16311e+06   -1.15146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09107e+02   -2.12192e+02   -4.15254e+01    3.98709e-06

           Step           Time
        1390000     2780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.89322e+03    1.57456e+04    1.06888e+04    9.74795e+02   -2.78383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44563e+03    7.08129e+04    2.30501e+05   -1.43801e+04   -1.78230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.99370e+03   -1.44940e+06    2.88768e+05   -1.16064e+06   -1.15145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11510e+02   -2.13272e+02   -1.65965e+00    3.98339e-06

           Step           Time
        1395000     2790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.87335e+03    1.62068e+04    1.06834e+04    9.71679e+02   -2.77532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43285e+03    7.00167e+04    2.30521e+05   -1.44002e+04   -1.78232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01164e+04   -1.44967e+06    2.90074e+05   -1.15960e+06   -1.15142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12918e+02   -2.13868e+02   -3.03654e+01    3.92168e-06

           Step           Time
        1400000     2800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.93010e+03    1.60232e+04    1.07830e+04    1.05949e+03   -2.70992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56384e+03    6.99334e+04    2.29923e+05   -1.43708e+04   -1.78100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.99633e+03   -1.44887e+06    2.91207e+05   -1.15766e+06   -1.15141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14140e+02   -2.12995e+02   -5.72254e+01    4.11907e-06

           Step           Time
        1405000     2810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.72090e+03    1.56710e+04    1.05221e+04    9.60008e+02   -2.76267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56249e+03    7.01518e+04    2.29445e+05   -1.43392e+04   -1.77907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00573e+04   -1.44808e+06    2.89051e+05   -1.15903e+06   -1.15139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11815e+02   -2.12061e+02   -7.54144e+01    4.04106e-06

           Step           Time
        1410000     2820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.00590e+03    1.59534e+04    1.05150e+04    9.63706e+02   -2.74024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46519e+03    6.99540e+04    2.29736e+05   -1.44004e+04   -1.78082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00360e+04   -1.44933e+06    2.89896e+05   -1.15943e+06   -1.15133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12727e+02   -2.13873e+02   -1.74661e+01    4.10614e-06

           Step           Time
        1415000     2830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.03293e+03    1.58196e+04    1.03845e+04    8.99886e+02   -2.68571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48937e+03    7.05092e+04    2.31662e+05   -1.43744e+04   -1.78329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00212e+04   -1.44954e+06    2.90132e+05   -1.15940e+06   -1.15131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12981e+02   -2.13103e+02    5.16889e+01    4.12849e-06

           Step           Time
        1420000     2840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88815e+03    1.59780e+04    1.06385e+04    9.97834e+02   -2.62728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53704e+03    7.04021e+04    2.30213e+05   -1.43477e+04   -1.78115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00952e+04   -1.44837e+06    2.89667e+05   -1.15871e+06   -1.15128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12479e+02   -2.12314e+02    4.13727e-01    4.17677e-06

           Step           Time
        1425000     2850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.78788e+03    1.55313e+04    1.05588e+04    9.71748e+02   -2.77973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54249e+03    7.04522e+04    2.32224e+05   -1.43503e+04   -1.78608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01938e+04   -1.45194e+06    2.87472e+05   -1.16447e+06   -1.15126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10111e+02   -2.12389e+02    5.39886e-01    3.90623e-06

           Step           Time
        1430000     2860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.67828e+03    1.55825e+04    1.05271e+04    9.70850e+02   -2.69674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49683e+03    7.01199e+04    2.30503e+05   -1.43650e+04   -1.78191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00699e+04   -1.45002e+06    2.87314e+05   -1.16271e+06   -1.15125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09941e+02   -2.12826e+02   -6.90980e+01    4.06301e-06

           Step           Time
        1435000     2870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.76115e+03    1.55938e+04    1.05528e+04    8.98183e+02   -2.66729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50143e+03    7.02598e+04    2.30261e+05   -1.43911e+04   -1.78260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01826e+04   -1.45064e+06    2.89096e+05   -1.16155e+06   -1.15123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11863e+02   -2.13599e+02   -2.34464e+01    4.06684e-06

           Step           Time
        1440000     2880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.01863e+03    1.55125e+04    1.05808e+04    1.02432e+03   -2.75663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40784e+03    7.01594e+04    2.32547e+05   -1.43473e+04   -1.78539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.99530e+03   -1.45125e+06    2.88575e+05   -1.16268e+06   -1.15121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11301e+02   -2.12302e+02   -6.71237e+00    4.00878e-06

           Step           Time
        1445000     2890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.72797e+03    1.57490e+04    1.06697e+04    9.33728e+02   -2.63234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52615e+03    7.03842e+04    2.30470e+05   -1.43613e+04   -1.78158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01059e+04   -1.44900e+06    2.89406e+05   -1.15960e+06   -1.15117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12198e+02   -2.12714e+02    9.28987e+00    4.15698e-06

           Step           Time
        1450000     2900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.93536e+03    1.59078e+04    1.06636e+04    9.56997e+02   -2.79192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50910e+03    7.03085e+04    2.32116e+05   -1.43778e+04   -1.78206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02221e+04   -1.44761e+06    2.91065e+05   -1.15654e+06   -1.15113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13988e+02   -2.13203e+02    4.11856e+01    4.13744e-06

           Step           Time
        1455000     2910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91368e+03    1.58745e+04    1.06039e+04    9.44037e+02   -2.67904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46746e+03    7.04154e+04    2.29417e+05   -1.43803e+04   -1.78158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01624e+04   -1.44984e+06    2.89754e+05   -1.16009e+06   -1.15110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12573e+02   -2.13279e+02   -1.49012e+02    4.32398e-06

           Step           Time
        1460000     2920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.87743e+03    1.58686e+04    1.05836e+04    1.04109e+03   -2.70252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44693e+03    7.03328e+04    2.32049e+05   -1.43536e+04   -1.78236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00937e+04   -1.44812e+06    2.88639e+05   -1.15948e+06   -1.15105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11370e+02   -2.12488e+02    8.94681e+00    4.06518e-06

           Step           Time
        1465000     2930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.70974e+03    1.55832e+04    1.07032e+04    1.01887e+03   -2.79411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51267e+03    7.03987e+04    2.30952e+05   -1.43636e+04   -1.78177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.97677e+03   -1.44907e+06    2.89584e+05   -1.15948e+06   -1.15103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12390e+02   -2.12783e+02    2.24554e+01    4.11832e-06

           Step           Time
        1470000     2940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.63566e+03    1.58999e+04    1.05583e+04    9.34170e+02   -2.76745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54678e+03    7.06013e+04    2.30139e+05   -1.43289e+04   -1.78116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00147e+04   -1.44893e+06    2.90149e+05   -1.15878e+06   -1.15101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13000e+02   -2.11757e+02   -6.21689e-01    4.07557e-06

           Step           Time
        1475000     2950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.80696e+03    1.57478e+04    1.06727e+04    9.11936e+02   -2.70991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53714e+03    7.04430e+04    2.32675e+05   -1.43517e+04   -1.78422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01208e+04   -1.44937e+06    2.88768e+05   -1.16060e+06   -1.15101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11509e+02   -2.12432e+02    1.29654e+02    4.19522e-06

           Step           Time
        1480000     2960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.96697e+03    1.56492e+04    1.05102e+04    9.61093e+02   -2.63718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51219e+03    7.04056e+04    2.30084e+05   -1.43473e+04   -1.77944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01188e+04   -1.44722e+06    2.88903e+05   -1.15832e+06   -1.15098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11655e+02   -2.12301e+02   -7.73922e+01    4.08422e-06

           Step           Time
        1485000     2970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.80783e+03    1.57277e+04    1.04825e+04    9.28740e+02   -2.77874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38027e+03    7.07453e+04    2.31516e+05   -1.43610e+04   -1.78243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.99300e+03   -1.44899e+06    2.87910e+05   -1.16108e+06   -1.15095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10583e+02   -2.12706e+02   -2.96878e+01    3.94692e-06

           Step           Time
        1490000     2980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88552e+03    1.57353e+04    1.07126e+04    9.59428e+02   -2.71040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37060e+03    7.07426e+04    2.29450e+05   -1.43367e+04   -1.77984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00549e+04   -1.44798e+06    2.89681e+05   -1.15830e+06   -1.15097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12494e+02   -2.11989e+02   -8.69587e+01    4.03699e-06

           Step           Time
        1495000     2990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.97842e+03    1.59426e+04    1.05131e+04    9.01947e+02   -2.79384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44436e+03    7.05353e+04    2.30071e+05   -1.43503e+04   -1.78190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00906e+04   -1.44957e+06    2.87853e+05   -1.16172e+06   -1.15088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10522e+02   -2.12390e+02   -1.12677e+02    3.98343e-06

           Step           Time
        1500000     3000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.00676e+03    1.58389e+04    1.06545e+04    9.87406e+02   -2.69384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40331e+03    7.01909e+04    2.29177e+05   -1.43497e+04   -1.77937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.99426e+03   -1.44816e+06    2.89177e+05   -1.15898e+06   -1.15090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11951e+02   -2.12372e+02   -1.41205e+02    4.00115e-06

           Step           Time
        1505000     3010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.90753e+03    1.55619e+04    1.08226e+04    1.00767e+03   -2.75945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54671e+03    7.07743e+04    2.30104e+05   -1.43765e+04   -1.78011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00954e+04   -1.44743e+06    2.89586e+05   -1.15784e+06   -1.15087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12391e+02   -2.13165e+02   -2.86478e+01    4.10020e-06

           Step           Time
        1510000     3020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.72701e+03    1.60163e+04    1.04696e+04    1.00799e+03   -2.71352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50482e+03    7.06068e+04    2.30159e+05   -1.43881e+04   -1.78328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.96591e+03   -1.45093e+06    2.89303e+05   -1.16162e+06   -1.15085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12086e+02   -2.13509e+02   -9.79192e+01    4.09663e-06

           Step           Time
        1515000     3030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.94724e+03    1.57797e+04    1.07056e+04    9.66091e+02   -2.57009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48402e+03    7.03225e+04    2.29721e+05   -1.43258e+04   -1.77730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00730e+04   -1.44520e+06    2.90889e+05   -1.15431e+06   -1.15086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13797e+02   -2.11667e+02   -3.52121e+00    4.11008e-06

           Step           Time
        1520000     3040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.81631e+03    1.58383e+04    1.07083e+04    9.22623e+02   -2.71113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51578e+03    7.02010e+04    2.31596e+05   -1.43889e+04   -1.78365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00843e+04   -1.45007e+06    2.89542e+05   -1.16053e+06   -1.15083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12345e+02   -2.13534e+02    7.31169e+01    3.91830e-06

           Step           Time
        1525000     3050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.89031e+03    1.57607e+04    1.06065e+04    9.19089e+02   -2.71158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49248e+03    7.00857e+04    2.31811e+05   -1.44045e+04   -1.78378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01327e+04   -1.45020e+06    2.88949e+05   -1.16125e+06   -1.15077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11705e+02   -2.13995e+02    2.55406e+01    3.85954e-06

           Step           Time
        1530000     3060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.86635e+03    1.60478e+04    1.05391e+04    9.70128e+02   -2.60813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48240e+03    7.03784e+04    2.31966e+05   -1.43963e+04   -1.78278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00725e+04   -1.44846e+06    2.88465e+05   -1.16000e+06   -1.15075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11182e+02   -2.13753e+02    5.10411e+01    3.86242e-06

           Step           Time
        1535000     3070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.77321e+03    1.58377e+04    1.07255e+04    9.10539e+02   -2.72729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49601e+03    7.07023e+04    2.29136e+05   -1.43700e+04   -1.78076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00657e+04   -1.44921e+06    2.88223e+05   -1.16098e+06   -1.15072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10922e+02   -2.12974e+02   -9.90162e+01    4.02372e-06

           Step           Time
        1540000     3080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.78733e+03    1.58950e+04    1.05468e+04    9.47566e+02   -2.65253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.71536e+03    7.02257e+04    2.30176e+05   -1.43558e+04   -1.77965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01417e+04   -1.44722e+06    2.88619e+05   -1.15860e+06   -1.15066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11348e+02   -2.12552e+02    3.50705e+00    4.01035e-06

           Step           Time
        1545000     3090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.89553e+03    1.60232e+04    1.05922e+04    1.00524e+03   -2.57540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49315e+03    7.02472e+04    2.30810e+05   -1.43857e+04   -1.78126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00310e+04   -1.44812e+06    2.89607e+05   -1.15852e+06   -1.15067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12415e+02   -2.13437e+02    1.93142e+01    4.11092e-06

           Step           Time
        1550000     3100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91483e+03    1.58860e+04    1.06412e+04    1.00461e+03   -2.60687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48494e+03    7.03879e+04    2.29719e+05   -1.43834e+04   -1.77998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00795e+04   -1.44785e+06    2.90819e+05   -1.15703e+06   -1.15062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13722e+02   -2.13369e+02   -4.34645e+01    4.08373e-06

           Step           Time
        1555000     3110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.06878e+03    1.59287e+04    1.04843e+04    1.02895e+03   -2.58857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54939e+03    7.01474e+04    2.31133e+05   -1.43726e+04   -1.78152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00262e+04   -1.44812e+06    2.89449e+05   -1.15867e+06   -1.15064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12244e+02   -2.13050e+02    4.56566e+00    4.04115e-06

           Step           Time
        1560000     3120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.82837e+03    1.58709e+04    1.06064e+04    9.16868e+02   -2.64667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50106e+03    7.01653e+04    2.31708e+05   -1.43267e+04   -1.78134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00267e+04   -1.44769e+06    2.89255e+05   -1.15844e+06   -1.15056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12035e+02   -2.11693e+02    6.94421e+01    3.93116e-06

           Step           Time
        1565000     3130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.86107e+03    1.59053e+04    1.05117e+04    9.03615e+02   -2.60780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45421e+03    7.06293e+04    2.29991e+05   -1.43701e+04   -1.78002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00111e+04   -1.44773e+06    2.89262e+05   -1.15847e+06   -1.15056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12042e+02   -2.12975e+02   -6.18455e+01    4.14598e-06

           Step           Time
        1570000     3140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.96884e+03    1.59836e+04    1.07134e+04    9.33602e+02   -2.61140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56240e+03    7.04853e+04    2.30678e+05   -1.43309e+04   -1.78105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02361e+04   -1.44743e+06    2.90171e+05   -1.15726e+06   -1.15055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13023e+02   -2.11817e+02   -4.61887e+01    4.15062e-06

           Step           Time
        1575000     3150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.07973e+03    1.61914e+04    1.06722e+04    1.07152e+03   -2.61151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37428e+03    7.00673e+04    2.29027e+05   -1.43067e+04   -1.77745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00833e+04   -1.44580e+06    2.90311e+05   -1.15549e+06   -1.15050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13174e+02   -2.11103e+02   -1.89884e+02    4.02436e-06

           Step           Time
        1580000     3160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.82146e+03    1.57612e+04    1.05499e+04    9.49100e+02   -2.70452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51873e+03    7.01990e+04    2.30863e+05   -1.43613e+04   -1.78233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01252e+04   -1.44961e+06    2.88376e+05   -1.16124e+06   -1.15052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11086e+02   -2.12715e+02    2.06375e+01    4.05382e-06

           Step           Time
        1585000     3170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.89534e+03    1.57640e+04    1.06648e+04    9.96168e+02   -2.74934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53577e+03    7.04554e+04    2.29325e+05   -1.43482e+04   -1.78008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01630e+04   -1.44838e+06    2.88913e+05   -1.15946e+06   -1.15049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11666e+02   -2.12327e+02   -8.55543e+01    4.01656e-06

           Step           Time
        1590000     3180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.92388e+03    1.61165e+04    1.05062e+04    9.22757e+02   -2.63033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46494e+03    7.01203e+04    2.28129e+05   -1.43553e+04   -1.77851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.96583e+03   -1.44835e+06    2.88650e+05   -1.15970e+06   -1.15044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11382e+02   -2.12539e+02   -1.51286e+02    3.86202e-06

           Step           Time
        1595000     3190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.86825e+03    1.58123e+04    1.05591e+04    9.09384e+02   -2.71419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47262e+03    7.03396e+04    2.30430e+05   -1.43438e+04   -1.78168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.98206e+03   -1.44936e+06    2.90231e+05   -1.15913e+06   -1.15046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13087e+02   -2.12198e+02   -8.92812e+01    4.13675e-06

           Step           Time
        1600000     3200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.96572e+03    1.61893e+04    1.04936e+04    8.91917e+02   -2.70274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41490e+03    7.04890e+04    2.30242e+05   -1.43496e+04   -1.78102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00481e+04   -1.44834e+06    2.88540e+05   -1.15980e+06   -1.15040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11264e+02   -2.12369e+02   -1.28936e+02    3.88696e-06

           Step           Time
        1605000     3210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.97246e+03    1.55189e+04    1.05712e+04    1.03182e+03   -2.67185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49054e+03    7.04567e+04    2.29731e+05   -1.43507e+04   -1.78007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01206e+04   -1.44819e+06    2.88978e+05   -1.15922e+06   -1.15038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11736e+02   -2.12403e+02   -1.10780e+02    3.89110e-06

           Step           Time
        1610000     3220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.87000e+03    1.59513e+04    1.07082e+04    9.75560e+02   -2.71628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52258e+03    7.01326e+04    2.30856e+05   -1.43549e+04   -1.78283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01016e+04   -1.44978e+06    2.88635e+05   -1.16114e+06   -1.15036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11366e+02   -2.12528e+02   -7.15512e+01    4.02603e-06

           Step           Time
        1615000     3230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88934e+03    1.54915e+04    1.05424e+04    8.58348e+02   -2.58071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48651e+03    7.06925e+04    2.31632e+05   -1.44210e+04   -1.78370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00676e+04   -1.45004e+06    2.88866e+05   -1.16118e+06   -1.15031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11615e+02   -2.14487e+02    1.62004e+01    4.05164e-06

           Step           Time
        1620000     3240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.20086e+03    1.58896e+04    1.03329e+04    9.31421e+02   -2.53402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41113e+03    7.01087e+04    2.30518e+05   -1.43819e+04   -1.78300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00855e+04   -1.45044e+06    2.88687e+05   -1.16175e+06   -1.15027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11422e+02   -2.13325e+02   -5.01264e+01    3.90575e-06

           Step           Time
        1625000     3250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.87987e+03    1.59606e+04    1.04624e+04    9.40127e+02   -2.68080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44744e+03    7.04230e+04    2.31779e+05   -1.43261e+04   -1.78158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00728e+04   -1.44762e+06    2.89383e+05   -1.15824e+06   -1.15027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12173e+02   -2.11676e+02    1.20108e+00    4.15777e-06

           Step           Time
        1630000     3260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.15783e+03    1.56624e+04    1.07456e+04    9.44625e+02   -2.66641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39501e+03    7.03855e+04    2.30826e+05   -1.43855e+04   -1.78148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00421e+04   -1.44837e+06    2.89656e+05   -1.15871e+06   -1.15025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12467e+02   -2.13431e+02   -6.00691e+01    4.12173e-06

           Step           Time
        1635000     3270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.74888e+03    1.56672e+04    1.06229e+04    9.90398e+02   -2.52256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58276e+03    7.03822e+04    2.31188e+05   -1.43561e+04   -1.78290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01697e+04   -1.44942e+06    2.88906e+05   -1.16052e+06   -1.15022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11658e+02   -2.12562e+02    1.48556e+01    4.14771e-06

           Step           Time
        1640000     3280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.92557e+03    1.54947e+04    1.05196e+04    1.04982e+03   -2.59134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48688e+03    7.07593e+04    2.31458e+05   -1.43718e+04   -1.78342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00077e+04   -1.44968e+06    2.89129e+05   -1.16056e+06   -1.15019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11899e+02   -2.13026e+02    1.24155e+01    4.02423e-06

           Step           Time
        1645000     3290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91549e+03    1.54724e+04    1.06324e+04    9.53577e+02   -2.66730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51010e+03    7.05317e+04    2.31130e+05   -1.43644e+04   -1.78069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02012e+04   -1.44737e+06    2.89263e+05   -1.15811e+06   -1.15019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12044e+02   -2.12806e+02    8.22427e+00    4.04338e-06

           Step           Time
        1650000     3300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.95266e+03    1.62213e+04    1.06435e+04    1.00349e+03   -2.69532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45088e+03    7.03619e+04    2.31575e+05   -1.43593e+04   -1.78282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01381e+04   -1.44852e+06    2.88284e+05   -1.16024e+06   -1.15010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10987e+02   -2.12657e+02   -3.72454e+01    4.07701e-06

           Step           Time
        1655000     3310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.70712e+03    1.58938e+04    1.05117e+04    8.91090e+02   -2.66605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53573e+03    7.05954e+04    2.29917e+05   -1.43514e+04   -1.78061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00826e+04   -1.44850e+06    2.89871e+05   -1.15863e+06   -1.15010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12700e+02   -2.12422e+02   -3.92350e+01    4.18703e-06

           Step           Time
        1660000     3320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.76732e+03    1.59400e+04    1.06132e+04    9.12935e+02   -2.65737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53542e+03    7.05486e+04    2.28546e+05   -1.43585e+04   -1.77940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.96165e+03   -1.44859e+06    2.90036e+05   -1.15856e+06   -1.15009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12877e+02   -2.12634e+02   -1.16600e+02    4.09953e-06

           Step           Time
        1665000     3330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.86416e+03    1.57986e+04    1.06887e+04    9.28767e+02   -2.67868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46520e+03    7.01502e+04    2.32742e+05   -1.43444e+04   -1.78216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00821e+04   -1.44746e+06    2.87720e+05   -1.15974e+06   -1.15005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10378e+02   -2.12215e+02    6.80552e+01    4.19307e-06

           Step           Time
        1670000     3340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.19793e+03    1.57542e+04    1.04913e+04    1.00364e+03   -2.62407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46204e+03    6.99117e+04    2.30758e+05   -1.43585e+04   -1.77974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00772e+04   -1.44706e+06    2.88851e+05   -1.15821e+06   -1.15001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11599e+02   -2.12632e+02   -3.31307e+01    4.14575e-06

           Step           Time
        1675000     3350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.89430e+03    1.59091e+04    1.05818e+04    9.95638e+02   -2.61187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50051e+03    7.01726e+04    2.32416e+05   -1.43672e+04   -1.78433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00284e+04   -1.44981e+06    2.88407e+05   -1.16140e+06   -1.14999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11120e+02   -2.12890e+02    6.17716e+01    4.01046e-06

           Step           Time
        1680000     3360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.99698e+03    1.57814e+04    1.05936e+04    8.94605e+02   -2.61912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50396e+03    7.01106e+04    2.30544e+05   -1.43427e+04   -1.78201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01086e+04   -1.44944e+06    2.89686e+05   -1.15976e+06   -1.14999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12500e+02   -2.12166e+02   -1.37168e+01    3.97548e-06

           Step           Time
        1685000     3370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.86500e+03    1.59414e+04    1.07341e+04    9.97305e+02   -2.56756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49746e+03    7.03796e+04    2.30530e+05   -1.43791e+04   -1.78237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01226e+04   -1.44925e+06    2.88653e+05   -1.16060e+06   -1.14992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11385e+02   -2.13242e+02   -1.83915e+01    3.96085e-06

           Step           Time
        1690000     3380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.80635e+03    1.56905e+04    1.05974e+04    9.45251e+02   -2.52812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58073e+03    7.04003e+04    2.31544e+05   -1.43786e+04   -1.78357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01111e+04   -1.44980e+06    2.87625e+05   -1.16217e+06   -1.14989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10276e+02   -2.13227e+02    7.03559e+01    4.05942e-06

           Step           Time
        1695000     3390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.68076e+03    1.57230e+04    1.04973e+04    9.59203e+02   -2.59989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59322e+03    7.05445e+04    2.29598e+05   -1.43448e+04   -1.78191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00714e+04   -1.45019e+06    2.88547e+05   -1.16164e+06   -1.14991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11271e+02   -2.12227e+02   -9.27206e+01    4.00079e-06

           Step           Time
        1700000     3400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.82292e+03    1.58355e+04    1.03172e+04    9.33967e+02   -2.60689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52322e+03    7.08076e+04    2.31769e+05   -1.43791e+04   -1.78286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00006e+04   -1.44883e+06    2.88456e+05   -1.16038e+06   -1.14988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11173e+02   -2.13243e+02    9.52261e+00    3.89236e-06

           Step           Time
        1705000     3410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.94511e+03    1.55226e+04    1.05497e+04    9.86815e+02   -2.65033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52540e+03    7.03391e+04    2.31434e+05   -1.43893e+04   -1.78279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01047e+04   -1.44943e+06    2.88179e+05   -1.16125e+06   -1.14984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10874e+02   -2.13546e+02    6.34811e+01    3.88219e-06

           Step           Time
        1710000     3420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.07354e+03    1.59714e+04    1.07473e+04    9.31176e+02   -2.63241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38352e+03    7.04224e+04    2.30721e+05   -1.43889e+04   -1.78054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.92880e+03   -1.44738e+06    2.89817e+05   -1.15756e+06   -1.14977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12641e+02   -2.13533e+02    2.43335e+00    3.99232e-06

           Step           Time
        1715000     3430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.03971e+03    1.60951e+04    1.05331e+04    9.08340e+02   -2.62261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48633e+03    7.04328e+04    2.31379e+05   -1.43500e+04   -1.78195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00100e+04   -1.44804e+06    2.90573e+05   -1.15747e+06   -1.14974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13456e+02   -2.12381e+02   -9.36629e+00    3.87366e-06

           Step           Time
        1720000     3440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.02722e+03    1.57182e+04    1.06264e+04    9.63720e+02   -2.67751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49736e+03    7.02541e+04    2.32003e+05   -1.43968e+04   -1.78294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00761e+04   -1.44885e+06    2.88935e+05   -1.15991e+06   -1.14971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11689e+02   -2.13767e+02    6.14433e+01    4.14044e-06

           Step           Time
        1725000     3450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.97540e+03    1.54996e+04    1.05682e+04    9.25658e+02   -2.64712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34129e+03    7.09158e+04    2.29402e+05   -1.43590e+04   -1.78002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.96896e+03   -1.44843e+06    2.88964e+05   -1.15946e+06   -1.14972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11721e+02   -2.12648e+02   -1.25017e+02    3.93350e-06

           Step           Time
        1730000     3460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.78917e+03    1.59965e+04    1.05679e+04    9.77213e+02   -2.55149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60892e+03    7.06527e+04    2.32033e+05   -1.43987e+04   -1.78355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00221e+04   -1.44886e+06    2.89276e+05   -1.15958e+06   -1.14966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12057e+02   -2.13823e+02    1.45396e+02    3.91986e-06

           Step           Time
        1735000     3470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.02239e+03    1.58372e+04    1.06116e+04    9.45053e+02   -2.67494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37558e+03    7.03995e+04    2.31105e+05   -1.43918e+04   -1.78076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01306e+04   -1.44740e+06    2.89494e+05   -1.15791e+06   -1.14966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12293e+02   -2.13619e+02    3.42627e+01    3.94502e-06

           Step           Time
        1740000     3480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.77969e+03    1.57677e+04    1.05879e+04    9.65531e+02   -2.62906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49881e+03    7.10660e+04    2.29429e+05   -1.43445e+04   -1.78043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00442e+04   -1.44826e+06    2.89403e+05   -1.15886e+06   -1.14966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12195e+02   -2.12218e+02   -7.94089e+01    4.12623e-06

           Step           Time
        1745000     3490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.74586e+03    1.56342e+04    1.07472e+04    9.48168e+02   -2.59254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.67985e+03    7.07881e+04    2.29948e+05   -1.43507e+04   -1.78078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00517e+04   -1.44818e+06    2.89679e+05   -1.15851e+06   -1.14961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12493e+02   -2.12401e+02   -5.27091e+01    4.05562e-06

           Step           Time
        1750000     3500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.02998e+03    1.59145e+04    1.06288e+04    9.88335e+02   -2.61899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52806e+03    7.05353e+04    2.32430e+05   -1.43599e+04   -1.78226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01456e+04   -1.44703e+06    2.87199e+05   -1.15983e+06   -1.14951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09817e+02   -2.12675e+02    5.12872e+01    3.90586e-06

           Step           Time
        1755000     3510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.92741e+03    1.57267e+04    1.07456e+04    9.08034e+02   -2.77245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52854e+03    7.05181e+04    2.31226e+05   -1.43748e+04   -1.78314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01047e+04   -1.44961e+06    2.88477e+05   -1.16113e+06   -1.14953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11195e+02   -2.13116e+02   -5.55626e+00    3.87321e-06

           Step           Time
        1760000     3520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.93443e+03    1.58079e+04    1.06923e+04    9.71774e+02   -2.63049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50463e+03    7.05716e+04    2.33623e+05   -1.43748e+04   -1.78616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.99617e+03   -1.45006e+06    2.91343e+05   -1.15872e+06   -1.14950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14287e+02   -2.13115e+02    8.23903e+01    4.00056e-06

           Step           Time
        1765000     3530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.08511e+03    1.60361e+04    1.06257e+04    9.66821e+02   -2.66324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43625e+03    7.00523e+04    2.30235e+05   -1.43735e+04   -1.77883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.94041e+03   -1.44649e+06    2.90206e+05   -1.15628e+06   -1.14949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13061e+02   -2.13078e+02    3.20554e+00    4.27417e-06

           Step           Time
        1770000     3540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91630e+03    1.58944e+04    1.05737e+04    9.01162e+02   -2.68158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47572e+03    7.08786e+04    2.27088e+05   -1.43120e+04   -1.77576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00072e+04   -1.44602e+06    2.89094e+05   -1.15692e+06   -1.14943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11861e+02   -2.11259e+02   -1.33125e+02    4.07015e-06

           Step           Time
        1775000     3550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.86428e+03    1.57316e+04    1.03843e+04    9.94757e+02   -2.61808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49246e+03    7.06091e+04    2.29929e+05   -1.43542e+04   -1.78013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01031e+04   -1.44799e+06    2.89686e+05   -1.15830e+06   -1.14944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12500e+02   -2.12506e+02   -1.15942e+02    3.96111e-06

           Step           Time
        1780000     3560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.17966e+03    1.59799e+04    1.04443e+04    9.77268e+02   -2.66192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46947e+03    7.05210e+04    2.30683e+05   -1.43628e+04   -1.78149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00295e+04   -1.44823e+06    2.90435e+05   -1.15780e+06   -1.14940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13308e+02   -2.12760e+02   -5.32495e+01    4.07881e-06

           Step           Time
        1785000     3570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.81081e+03    1.57918e+04    1.06622e+04    9.18272e+02   -2.74374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56269e+03    7.06711e+04    2.30517e+05   -1.43753e+04   -1.78177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01857e+04   -1.44877e+06    2.90713e+05   -1.15806e+06   -1.14939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13608e+02   -2.13129e+02    5.48828e+01    4.12468e-06

           Step           Time
        1790000     3580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.98384e+03    1.56815e+04    1.08042e+04    1.01173e+03   -2.73656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42995e+03    7.06139e+04    2.29303e+05   -1.43484e+04   -1.77880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01527e+04   -1.44690e+06    2.89529e+05   -1.15737e+06   -1.14934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12330e+02   -2.12335e+02   -1.66398e+02    3.90442e-06

           Step           Time
        1795000     3590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.75374e+03    1.56507e+04    1.05318e+04    9.45206e+02   -2.70180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41003e+03    7.07926e+04    2.33721e+05   -1.43337e+04   -1.78600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.96879e+03   -1.45026e+06    2.87826e+05   -1.16244e+06   -1.14935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10493e+02   -2.11901e+02    6.64606e+01    3.96987e-06

           Step           Time
        1800000     3600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.97445e+03    1.54898e+04    1.05608e+04    1.06535e+03   -2.67586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51926e+03    7.05371e+04    2.34163e+05   -1.43719e+04   -1.78455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01174e+04   -1.44818e+06    2.88632e+05   -1.15954e+06   -1.14930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11363e+02   -2.13031e+02    9.33005e+01    4.29396e-06

           Step           Time
        1805000     3610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.00961e+03    1.57137e+04    1.05855e+04    9.46757e+02   -2.68500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47171e+03    7.07612e+04    2.30253e+05   -1.43819e+04   -1.78223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00893e+04   -1.44947e+06    2.89146e+05   -1.16032e+06   -1.14927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11917e+02   -2.13325e+02   -3.22783e+01    4.16073e-06

           Step           Time
        1810000     3620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.94150e+03    1.61855e+04    1.06193e+04    9.45183e+02   -2.60310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47515e+03    7.06524e+04    2.30357e+05   -1.43779e+04   -1.78094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00149e+04   -1.44773e+06    2.87688e+05   -1.16005e+06   -1.14919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.13207e+02   -1.96928e+01    4.07643e-06

           Step           Time
        1815000     3630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.90591e+03    1.54565e+04    1.04995e+04    9.00378e+02   -2.70579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48432e+03    7.06460e+04    2.30497e+05   -1.43794e+04   -1.78278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.83921e+03   -1.45063e+06    2.88419e+05   -1.16221e+06   -1.14920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11133e+02   -2.13250e+02   -1.19136e+02    3.99612e-06

           Step           Time
        1820000     3640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.64109e+03    1.57363e+04    1.06795e+04    9.81757e+02   -2.59931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45959e+03    7.05892e+04    2.31961e+05   -1.43766e+04   -1.78404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00103e+04   -1.44996e+06    2.88890e+05   -1.16107e+06   -1.14920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11641e+02   -2.13169e+02    5.84719e+01    4.14317e-06

           Step           Time
        1825000     3650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.08808e+03    1.57416e+04    1.04581e+04    9.25929e+02   -2.68249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34091e+03    7.03824e+04    2.29387e+05   -1.44220e+04   -1.78067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01344e+04   -1.44932e+06    2.89171e+05   -1.16015e+06   -1.14918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11944e+02   -2.14514e+02   -9.17348e+01    3.99273e-06

           Step           Time
        1830000     3660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.64205e+03    1.62962e+04    1.07310e+04    1.05668e+03   -2.66425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48501e+03    7.02011e+04    2.28428e+05   -1.43599e+04   -1.78122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01368e+04   -1.45027e+06    2.89584e+05   -1.16069e+06   -1.14913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12389e+02   -2.12675e+02   -1.28830e+02    3.80259e-06

           Step           Time
        1835000     3670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.92714e+03    1.55757e+04    1.06911e+04    9.25674e+02   -2.79795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49657e+03    7.07806e+04    2.31193e+05   -1.43886e+04   -1.78237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.93102e+03   -1.44904e+06    2.89186e+05   -1.15985e+06   -1.14910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11960e+02   -2.13523e+02    2.57816e+01    3.99423e-06

           Step           Time
        1840000     3680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.90330e+03    1.63665e+04    1.06933e+04    1.01783e+03   -2.84433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51001e+03    7.04855e+04    2.30188e+05   -1.43506e+04   -1.77984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01246e+04   -1.44675e+06    2.88268e+05   -1.15848e+06   -1.14902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10970e+02   -2.12398e+02   -4.08632e+01    3.96303e-06

           Step           Time
        1845000     3690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.97988e+03    1.58241e+04    1.05178e+04    9.33896e+02   -2.79772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53789e+03    7.10509e+04    2.30872e+05   -1.43596e+04   -1.78223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01743e+04   -1.44850e+06    2.89803e+05   -1.15870e+06   -1.14902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12626e+02   -2.12665e+02   -4.48668e+01    4.13736e-06

           Step           Time
        1850000     3700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.74020e+03    1.58289e+04    1.05954e+04    9.69152e+02   -2.74001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56140e+03    7.09025e+04    2.29691e+05   -1.43621e+04   -1.78074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.80311e+03   -1.44875e+06    2.87936e+05   -1.16082e+06   -1.14897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10612e+02   -2.12741e+02    3.28911e+01    4.05955e-06

           Step           Time
        1855000     3710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.92632e+03    1.57022e+04    1.08101e+04    9.24294e+02   -2.72314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.68971e+03    7.07273e+04    2.30027e+05   -1.43883e+04   -1.78060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01379e+04   -1.44776e+06    2.90011e+05   -1.15775e+06   -1.14893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12850e+02   -2.13514e+02    3.79591e+01    4.03745e-06

           Step           Time
        1860000     3720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91641e+03    1.55948e+04    1.05521e+04    9.85135e+02   -2.63457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53907e+03    7.06679e+04    2.32613e+05   -1.44045e+04   -1.78540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.90650e+03   -1.45067e+06    2.87397e+05   -1.16327e+06   -1.14893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10030e+02   -2.13996e+02    9.06604e+01    3.99906e-06

           Step           Time
        1865000     3730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.86163e+03    1.59351e+04    1.07745e+04    9.56497e+02   -2.71918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48821e+03    7.05965e+04    2.30691e+05   -1.43803e+04   -1.78301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00963e+04   -1.44971e+06    2.89759e+05   -1.15995e+06   -1.14890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12579e+02   -2.13278e+02   -7.49003e+01    4.19259e-06

           Step           Time
        1870000     3740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.74088e+03    1.57567e+04    1.04884e+04    9.56123e+02   -2.64554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57497e+03    7.07131e+04    2.29739e+05   -1.43587e+04   -1.78111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01091e+04   -1.44904e+06    2.90561e+05   -1.15848e+06   -1.14889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13443e+02   -2.12638e+02   -2.86077e+01    3.94557e-06

           Step           Time
        1875000     3750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.02767e+03    1.56578e+04    1.05169e+04    9.39881e+02   -2.69297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60447e+03    7.08828e+04    2.32144e+05   -1.43959e+04   -1.78250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01372e+04   -1.44768e+06    2.89982e+05   -1.15769e+06   -1.14882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12819e+02   -2.13741e+02    1.24200e+02    3.93621e-06

           Step           Time
        1880000     3760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.02899e+03    1.59754e+04    1.07339e+04    9.98738e+02   -2.73102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49777e+03    7.03441e+04    2.32634e+05   -1.43841e+04   -1.78298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00787e+04   -1.44781e+06    2.89075e+05   -1.15873e+06   -1.14881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11840e+02   -2.13391e+02    1.07884e+02    3.91234e-06

           Step           Time
        1885000     3770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.90859e+03    1.61037e+04    1.06629e+04    1.02394e+03   -2.71486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38403e+03    7.04561e+04    2.29868e+05   -1.43678e+04   -1.77912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00858e+04   -1.44671e+06    2.88665e+05   -1.15805e+06   -1.14877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11398e+02   -2.12909e+02   -2.63051e+01    4.03277e-06

           Step           Time
        1890000     3780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.75465e+03    1.59673e+04    1.05231e+04    9.65172e+02   -2.61463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51530e+03    7.03813e+04    2.30358e+05   -1.43498e+04   -1.78089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01110e+04   -1.44828e+06    2.88084e+05   -1.16020e+06   -1.14877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10771e+02   -2.12375e+02   -4.77704e+00    4.00356e-06

           Step           Time
        1895000     3790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.77947e+03    1.55402e+04    1.06991e+04    1.01619e+03   -2.66437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57819e+03    7.07472e+04    2.32368e+05   -1.43830e+04   -1.78479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.91831e+03   -1.45019e+06    2.89860e+05   -1.16033e+06   -1.14877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12687e+02   -2.13358e+02    9.47213e+01    4.07943e-06

           Step           Time
        1900000     3800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.75763e+03    1.59299e+04    1.07638e+04    8.88168e+02   -2.70063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61936e+03    7.05498e+04    2.31255e+05   -1.43590e+04   -1.78189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.92998e+03   -1.44826e+06    2.88906e+05   -1.15935e+06   -1.14877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11658e+02   -2.12647e+02    6.97892e+01    4.00409e-06

           Step           Time
        1905000     3810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.03140e+03    1.55830e+04    1.07378e+04    9.28816e+02   -2.78293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52264e+03    7.01499e+04    2.29354e+05   -1.43761e+04   -1.78129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01660e+04   -1.44998e+06    2.88877e+05   -1.16110e+06   -1.14872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11627e+02   -2.13154e+02   -1.40505e+02    4.06176e-06

           Step           Time
        1910000     3820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.84722e+03    1.60998e+04    1.06108e+04    9.61692e+02   -2.68671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56737e+03    7.04766e+04    2.30114e+05   -1.43507e+04   -1.77952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.92785e+03   -1.44696e+06    2.89011e+05   -1.15794e+06   -1.14866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11772e+02   -2.12403e+02   -6.37768e+01    3.89117e-06

           Step           Time
        1915000     3830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.82446e+03    1.58799e+04    1.06274e+04    9.42284e+02   -2.67553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59104e+03    7.10862e+04    2.29420e+05   -1.43744e+04   -1.77968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00172e+04   -1.44735e+06    2.89056e+05   -1.15829e+06   -1.14862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11820e+02   -2.13103e+02    1.55832e+01    4.07118e-06

           Step           Time
        1920000     3840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.79588e+03    1.56045e+04    1.08528e+04    9.91833e+02   -2.71421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55430e+03    7.07725e+04    2.31538e+05   -1.43636e+04   -1.78332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02591e+04   -1.44903e+06    2.90484e+05   -1.15855e+06   -1.14863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13361e+02   -2.12783e+02    2.47926e+01    4.09838e-06

           Step           Time
        1925000     3850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.04402e+03    1.59266e+04    1.07251e+04    1.07405e+03   -2.81331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52063e+03    7.05944e+04    2.31940e+05   -1.43662e+04   -1.78099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01213e+04   -1.44622e+06    2.90817e+05   -1.15541e+06   -1.14855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13720e+02   -2.12860e+02    1.44677e+02    4.16758e-06

           Step           Time
        1930000     3860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.09192e+03    1.58201e+04    1.05761e+04    9.38387e+02   -2.71614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53818e+03    7.09670e+04    2.31331e+05   -1.43748e+04   -1.78269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.95917e+03   -1.44856e+06    2.88440e+05   -1.16012e+06   -1.14848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11155e+02   -2.13114e+02   -1.10610e+02    3.89987e-06

           Step           Time
        1935000     3870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.77922e+03    1.59286e+04    1.06951e+04    1.03619e+03   -2.72020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59170e+03    7.07437e+04    2.30373e+05   -1.43748e+04   -1.78113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00967e+04   -1.44798e+06    2.91188e+05   -1.15679e+06   -1.14856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14120e+02   -2.13116e+02    2.33600e+01    4.17944e-06

           Step           Time
        1940000     3880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.74512e+03    1.54959e+04    1.04726e+04    9.56964e+02   -2.73030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43920e+03    7.09147e+04    2.29557e+05   -1.43348e+04   -1.78104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00234e+04   -1.44950e+06    2.87953e+05   -1.16154e+06   -1.14849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10631e+02   -2.11931e+02   -1.04910e+02    3.96077e-06

           Step           Time
        1945000     3890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.76836e+03    1.63005e+04    1.06034e+04    9.03977e+02   -2.67048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59730e+03    7.04991e+04    2.32308e+05   -1.43742e+04   -1.77993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01621e+04   -1.44483e+06    2.90326e+05   -1.15450e+06   -1.14844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13191e+02   -2.13097e+02    2.15267e+02    4.15160e-06

           Step           Time
        1950000     3900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.89403e+03    1.57897e+04    1.06015e+04    9.15444e+02   -2.68007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.69140e+03    7.04539e+04    2.30304e+05   -1.43637e+04   -1.78164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00861e+04   -1.44895e+06    2.89718e+05   -1.15923e+06   -1.14842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12535e+02   -2.12788e+02    2.48626e+01    4.05520e-06

           Step           Time
        1955000     3910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.90005e+03    1.62248e+04    1.05578e+04    9.28837e+02   -2.66089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34342e+03    7.04853e+04    2.32220e+05   -1.43726e+04   -1.78249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00478e+04   -1.44781e+06    2.89453e+05   -1.15836e+06   -1.14840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12248e+02   -2.13051e+02    7.27341e+01    4.06634e-06

           Step           Time
        1960000     3920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.92310e+03    1.59792e+04    1.05809e+04    9.19009e+02   -2.66484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59772e+03    7.08591e+04    2.32101e+05   -1.43758e+04   -1.78309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00475e+04   -1.44813e+06    2.90310e+05   -1.15782e+06   -1.14837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13173e+02   -2.13146e+02    1.01346e+02    4.10983e-06

           Step           Time
        1965000     3930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.05727e+03    1.58495e+04    1.05328e+04    9.24478e+02   -2.74535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39852e+03    7.03640e+04    2.32086e+05   -1.43955e+04   -1.78343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00279e+04   -1.44933e+06    2.88666e+05   -1.16066e+06   -1.14838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11399e+02   -2.13727e+02   -7.46945e+00    3.92649e-06

           Step           Time
        1970000     3940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.72761e+03    1.57483e+04    1.06408e+04    9.40087e+02   -2.73879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61412e+03    7.11948e+04    2.29459e+05   -1.43804e+04   -1.77908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01344e+04   -1.44674e+06    2.88453e+05   -1.15829e+06   -1.14832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11169e+02   -2.13281e+02    1.81794e+01    4.02129e-06

           Step           Time
        1975000     3950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.77888e+03    1.58242e+04    1.05715e+04    9.72663e+02   -2.69735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57238e+03    7.04904e+04    2.30173e+05   -1.43833e+04   -1.78320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.96515e+03   -1.45094e+06    2.88025e+05   -1.16291e+06   -1.14831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10708e+02   -2.13366e+02   -5.50574e+01    3.73873e-06

           Step           Time
        1980000     3960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.03277e+03    1.57253e+04    1.06454e+04    9.51712e+02   -2.79190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44813e+03    7.03300e+04    2.32553e+05   -1.43602e+04   -1.78652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00033e+04   -1.45199e+06    2.87234e+05   -1.16475e+06   -1.14827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09855e+02   -2.12682e+02    3.17475e+01    3.87496e-06

           Step           Time
        1985000     3970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.90525e+03    1.56743e+04    1.05407e+04    9.70914e+02   -2.71200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52293e+03    7.05009e+04    2.29921e+05   -1.43660e+04   -1.78092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.96825e+03   -1.44900e+06    2.88441e+05   -1.16056e+06   -1.14830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11156e+02   -2.12854e+02   -5.58440e+01    3.98636e-06

           Step           Time
        1990000     3980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.80307e+03    1.55843e+04    1.05278e+04    9.10461e+02   -2.73611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56565e+03    7.07719e+04    2.30839e+05   -1.43729e+04   -1.78182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01263e+04   -1.44880e+06    2.88514e+05   -1.16029e+06   -1.14826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11235e+02   -2.13058e+02   -4.07348e+01    4.01003e-06

           Step           Time
        1995000     3990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.70424e+03    1.57828e+04    1.05727e+04    9.56850e+02   -2.66336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57076e+03    7.09295e+04    2.31076e+05   -1.43767e+04   -1.78140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00180e+04   -1.44783e+06    2.88881e+05   -1.15895e+06   -1.14828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11631e+02   -2.13172e+02    3.03157e+01    4.06020e-06

           Step           Time
        2000000     4000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.89647e+03    1.60979e+04    1.05414e+04    9.51514e+02   -2.57994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44360e+03    7.06866e+04    2.29910e+05   -1.43497e+04   -1.77944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.96664e+03   -1.44687e+06    2.88293e+05   -1.15858e+06   -1.14825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10997e+02   -2.12372e+02   -5.82191e+01    4.05822e-06

           Step           Time
        2005000     4010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.77075e+03    1.58062e+04    1.05350e+04    9.65894e+02   -2.65432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.70785e+03    7.14800e+04    2.30547e+05   -1.43493e+04   -1.78143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00387e+04   -1.44758e+06    2.90136e+05   -1.15745e+06   -1.14821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12985e+02   -2.12361e+02    2.75620e+01    3.87851e-06

           Step           Time
        2010000     4020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.86311e+03    1.58594e+04    1.05124e+04    9.18441e+02   -2.67219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39599e+03    7.09389e+04    2.28404e+05   -1.43646e+04   -1.77879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00523e+04   -1.44788e+06    2.89244e+05   -1.15863e+06   -1.14817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12023e+02   -2.12812e+02   -1.57139e+02    3.99919e-06

           Step           Time
        2015000     4030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88442e+03    1.55588e+04    1.05911e+04    8.79825e+02   -2.76199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55264e+03    7.06280e+04    2.29657e+05   -1.43555e+04   -1.77955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01397e+04   -1.44778e+06    2.91783e+05   -1.15600e+06   -1.14821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14761e+02   -2.12544e+02   -9.09394e+01    3.99427e-06

           Step           Time
        2020000     4040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.77279e+03    1.55558e+04    1.05674e+04    9.86186e+02   -2.71528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49766e+03    7.10073e+04    2.29698e+05   -1.43624e+04   -1.78041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01903e+04   -1.44822e+06    2.88057e+05   -1.16016e+06   -1.14815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10743e+02   -2.12747e+02   -1.25634e+02    4.09772e-06

Writing checkpoint, step 2020300 at Mon Apr 15 13:58:43 2024


           Step           Time
        2025000     4050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.81731e+03    1.61536e+04    1.05309e+04    9.75540e+02   -2.68424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49002e+03    7.06996e+04    2.32347e+05   -1.43851e+04   -1.78272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00752e+04   -1.44770e+06    2.89896e+05   -1.15781e+06   -1.14810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12727e+02   -2.13422e+02    4.17244e+01    4.10512e-06

           Step           Time
        2030000     4060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.80082e+03    1.54542e+04    1.05461e+04    9.63072e+02   -2.75352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58083e+03    7.10578e+04    2.32316e+05   -1.43727e+04   -1.78432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00072e+04   -1.44972e+06    2.88003e+05   -1.16172e+06   -1.14808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10685e+02   -2.13053e+02    6.91312e+01    3.94934e-06

           Step           Time
        2035000     4070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.89371e+03    1.59893e+04    1.05850e+04    9.76380e+02   -2.79163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47440e+03    7.10293e+04    2.30139e+05   -1.43524e+04   -1.78250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.98279e+03   -1.44957e+06    2.91212e+05   -1.15836e+06   -1.14809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14145e+02   -2.12451e+02   -8.32615e+01    4.00457e-06

           Step           Time
        2040000     4080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.77109e+03    1.58312e+04    1.05531e+04    9.21539e+02   -2.78172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51752e+03    7.09797e+04    2.28771e+05   -1.43937e+04   -1.77885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02535e+04   -1.44743e+06    2.88588e+05   -1.15884e+06   -1.14806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11315e+02   -2.13675e+02    1.07766e+01    4.06994e-06

           Step           Time
        2045000     4090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.86440e+03    1.58748e+04    1.05244e+04    9.62348e+02   -2.71244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49026e+03    7.12779e+04    2.28851e+05   -1.43677e+04   -1.78062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01530e+04   -1.44870e+06    2.88999e+05   -1.15970e+06   -1.14802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11758e+02   -2.12906e+02   -1.19338e+02    3.96391e-06

           Step           Time
        2050000     4100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.80340e+03    1.57298e+04    1.05785e+04    9.08100e+02   -2.64537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50210e+03    7.05850e+04    2.31344e+05   -1.43708e+04   -1.78297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01021e+04   -1.44944e+06    2.90760e+05   -1.15868e+06   -1.14804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13659e+02   -2.12996e+02    1.43963e+01    4.18648e-06

           Step           Time
        2055000     4110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.86931e+03    1.57418e+04    1.05184e+04    9.27062e+02   -2.73499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42450e+03    7.03583e+04    2.32280e+05   -1.43587e+04   -1.78428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00579e+04   -1.45020e+06    2.88755e+05   -1.16144e+06   -1.14799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11495e+02   -2.12640e+02    8.65268e+00    4.15017e-06

           Step           Time
        2060000     4120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91063e+03    1.58512e+04    1.07255e+04    9.60990e+02   -2.75891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50567e+03    7.04482e+04    2.29308e+05   -1.43998e+04   -1.77968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00058e+04   -1.44812e+06    2.89116e+05   -1.15900e+06   -1.14795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11885e+02   -2.13855e+02   -1.22836e+01    4.08304e-06

           Step           Time
        2065000     4130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.92696e+03    1.59654e+04    1.04602e+04    9.39909e+02   -2.69247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47174e+03    7.03228e+04    2.30551e+05   -1.43847e+04   -1.78046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00312e+04   -1.44787e+06    2.88902e+05   -1.15897e+06   -1.14793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11654e+02   -2.13409e+02    1.39736e+01    4.12522e-06

           Step           Time
        2070000     4140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.97112e+03    1.59522e+04    1.05118e+04    9.36736e+02   -2.70114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55000e+03    7.06373e+04    2.34021e+05   -1.43546e+04   -1.78500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.84553e+03   -1.44863e+06    2.88908e+05   -1.15972e+06   -1.14791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11661e+02   -2.12517e+02    1.51846e+02    4.31590e-06

           Step           Time
        2075000     4150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88811e+03    1.55935e+04    1.06357e+04    9.90856e+02   -2.77545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47515e+03    7.09789e+04    2.28865e+05   -1.43316e+04   -1.77906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00136e+04   -1.44773e+06    2.88973e+05   -1.15875e+06   -1.14789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11731e+02   -2.11838e+02   -1.05190e+02    4.00766e-06

           Step           Time
        2080000     4160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.02587e+03    1.60447e+04    1.05107e+04    9.51323e+02   -2.77344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57796e+03    7.06276e+04    2.30713e+05   -1.43343e+04   -1.78095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00246e+04   -1.44758e+06    2.90241e+05   -1.15734e+06   -1.14782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13099e+02   -2.11916e+02   -1.90691e+01    3.95346e-06

           Step           Time
        2085000     4170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.95812e+03    1.56222e+04    1.05110e+04    1.02740e+03   -2.74029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46605e+03    7.05361e+04    2.31045e+05   -1.43702e+04   -1.78544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00534e+04   -1.45233e+06    2.87850e+05   -1.16448e+06   -1.14778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10519e+02   -2.12978e+02   -1.09604e+02    4.08813e-06

           Step           Time
        2090000     4180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.09254e+03    1.55473e+04    1.06237e+04    9.47714e+02   -2.69662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46964e+03    7.05713e+04    2.29620e+05   -1.43282e+04   -1.77877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01780e+04   -1.44674e+06    2.88702e+05   -1.15804e+06   -1.14782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11438e+02   -2.11737e+02   -1.55696e+02    3.93148e-06

           Step           Time
        2095000     4190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.05652e+03    1.58095e+04    1.06084e+04    1.03822e+03   -2.82657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52199e+03    7.06930e+04    2.31559e+05   -1.43905e+04   -1.78296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.94343e+03   -1.44894e+06    2.89804e+05   -1.15914e+06   -1.14778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12627e+02   -2.13581e+02    5.34355e+01    3.97147e-06

           Step           Time
        2100000     4200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91776e+03    1.57869e+04    1.06047e+04    9.13384e+02   -2.72182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53632e+03    7.08503e+04    2.30224e+05   -1.43755e+04   -1.78047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.99228e+03   -1.44774e+06    2.88350e+05   -1.15939e+06   -1.14777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11059e+02   -2.13135e+02    3.65764e+01    4.06562e-06

           Step           Time
        2105000     4210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.06358e+03    1.62007e+04    1.06239e+04    9.63367e+02   -2.83785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36497e+03    7.03613e+04    2.31319e+05   -1.43735e+04   -1.78277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01808e+04   -1.44890e+06    2.88941e+05   -1.15996e+06   -1.14770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11696e+02   -2.13076e+02   -4.63361e+01    4.06405e-06

           Step           Time
        2110000     4220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.84278e+03    1.59343e+04    1.06045e+04    1.03476e+03   -2.73084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.65067e+03    7.08155e+04    2.31231e+05   -1.43665e+04   -1.78097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02076e+04   -1.44675e+06    2.89075e+05   -1.15767e+06   -1.14768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11841e+02   -2.12869e+02    1.03806e+02    3.82977e-06

           Step           Time
        2115000     4230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88699e+03    1.56949e+04    1.05849e+04    8.87679e+02   -2.84074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55419e+03    7.06079e+04    2.31873e+05   -1.43534e+04   -1.78298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01614e+04   -1.44892e+06    2.89033e+05   -1.15989e+06   -1.14766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11795e+02   -2.12483e+02    1.39456e+01    4.18370e-06

           Step           Time
        2120000     4240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.85302e+03    1.60037e+04    1.05332e+04    9.99405e+02   -2.82682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42261e+03    7.04318e+04    2.32006e+05   -1.43577e+04   -1.78343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00456e+04   -1.44931e+06    2.88537e+05   -1.16078e+06   -1.14759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11260e+02   -2.12610e+02   -2.39096e+01    3.96149e-06

           Step           Time
        2125000     4250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.75049e+03    1.57944e+04    1.05293e+04    9.37816e+02   -2.67211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50244e+03    7.07817e+04    2.28763e+05   -1.43807e+04   -1.78156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.98528e+03   -1.45057e+06    2.88998e+05   -1.16157e+06   -1.14759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11758e+02   -2.13291e+02   -1.12082e+02    4.10680e-06

           Step           Time
        2130000     4260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.86699e+03    1.62192e+04    1.05433e+04    9.16318e+02   -2.73144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49372e+03    7.11138e+04    2.31094e+05   -1.43414e+04   -1.78134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00831e+04   -1.44709e+06    2.89169e+05   -1.15792e+06   -1.14756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11942e+02   -2.12128e+02    1.08041e+02    4.18517e-06

           Step           Time
        2135000     4270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.83933e+03    1.57735e+04    1.07225e+04    9.70006e+02   -2.66852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38764e+03    7.07301e+04    2.30121e+05   -1.43700e+04   -1.78016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01481e+04   -1.44751e+06    2.87103e+05   -1.16040e+06   -1.14754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09713e+02   -2.12974e+02   -4.90753e+01    4.02388e-06

           Step           Time
        2140000     4280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.95874e+03    1.57528e+04    1.06381e+04    8.95280e+02   -2.71657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42876e+03    7.07230e+04    2.33968e+05   -1.43813e+04   -1.78649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02346e+04   -1.44999e+06    2.89528e+05   -1.16046e+06   -1.14752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12330e+02   -2.13308e+02    8.08508e+01    3.90424e-06

           Step           Time
        2145000     4290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.83443e+03    1.57828e+04    1.05165e+04    9.72921e+02   -2.76409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49332e+03    7.09775e+04    2.30661e+05   -1.43591e+04   -1.78302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00750e+04   -1.44983e+06    2.88896e+05   -1.16093e+06   -1.14746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11648e+02   -2.12650e+02   -2.28366e+01    4.03337e-06

           Step           Time
        2150000     4300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.56936e+03    1.57785e+04    1.06374e+04    9.40636e+02   -2.69983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56024e+03    7.09612e+04    2.32636e+05   -1.43659e+04   -1.78566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00962e+04   -1.45055e+06    2.88625e+05   -1.16192e+06   -1.14746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11355e+02   -2.12852e+02    3.55714e+01    3.96855e-06

           Step           Time
        2155000     4310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.96976e+03    1.60163e+04    1.04924e+04    9.84002e+02   -2.74649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42472e+03    7.04740e+04    2.31699e+05   -1.43443e+04   -1.78332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01710e+04   -1.44918e+06    2.87635e+05   -1.16155e+06   -1.14746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10287e+02   -2.12213e+02    2.24013e+01    4.05884e-06

           Step           Time
        2160000     4320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.97896e+03    1.57364e+04    1.07103e+04    9.39530e+02   -2.68624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63849e+03    7.06310e+04    2.31374e+05   -1.43518e+04   -1.78262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00934e+04   -1.44855e+06    2.88684e+05   -1.15987e+06   -1.14742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11418e+02   -2.12436e+02   -1.83120e+01    3.95262e-06

           Step           Time
        2165000     4330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.76379e+03    1.58036e+04    1.06461e+04    9.46061e+02   -2.72937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61035e+03    7.12240e+04    2.30645e+05   -1.43538e+04   -1.78227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00373e+04   -1.44867e+06    2.90578e+05   -1.15809e+06   -1.14744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13462e+02   -2.12492e+02    2.81950e+01    4.38153e-06

           Step           Time
        2170000     4340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.71998e+03    1.57402e+04    1.06860e+04    9.85570e+02   -2.65725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53179e+03    7.07874e+04    2.31601e+05   -1.43478e+04   -1.78305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00634e+04   -1.44894e+06    2.88430e+05   -1.16051e+06   -1.14742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11144e+02   -2.12315e+02    4.33781e+01    4.04043e-06

           Step           Time
        2175000     4350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.74610e+03    1.60052e+04    1.06875e+04    9.52513e+02   -2.73575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42288e+03    7.11795e+04    2.29885e+05   -1.43643e+04   -1.78118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00637e+04   -1.44834e+06    2.89921e+05   -1.15842e+06   -1.14736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12754e+02   -2.12805e+02   -3.35944e+01    3.95650e-06

           Step           Time
        2180000     4360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.78010e+03    1.60272e+04    1.05734e+04    9.52342e+02   -2.75459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38486e+03    7.11286e+04    2.32133e+05   -1.43712e+04   -1.78397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.95273e+03   -1.44916e+06    2.89194e+05   -1.15997e+06   -1.14734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11969e+02   -2.13008e+02    1.46479e+01    3.94181e-06

           Step           Time
        2185000     4370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.73320e+03    1.60771e+04    1.05241e+04    9.79175e+02   -2.70960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54166e+03    7.11081e+04    2.29652e+05   -1.43424e+04   -1.77946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01996e+04   -1.44670e+06    2.88172e+05   -1.15852e+06   -1.14730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10867e+02   -2.12158e+02    1.61107e+01    4.02517e-06

           Step           Time
        2190000     4380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.07890e+03    1.57861e+04    1.05800e+04    9.26839e+02   -2.69384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52392e+03    7.08071e+04    2.30063e+05   -1.43411e+04   -1.77934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00668e+04   -1.44654e+06    2.89419e+05   -1.15712e+06   -1.14726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12212e+02   -2.12117e+02   -7.80382e+01    4.13784e-06

           Step           Time
        2195000     4390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.81676e+03    1.55519e+04    1.06546e+04    8.91428e+02   -2.73818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51170e+03    7.08097e+04    2.30619e+05   -1.43638e+04   -1.78248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00220e+04   -1.44971e+06    2.88458e+05   -1.16125e+06   -1.14727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11175e+02   -2.12790e+02    2.03612e+00    3.82973e-06

           Step           Time
        2200000     4400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.96013e+03    1.55983e+04    1.05580e+04    9.61596e+02   -2.74148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41925e+03    7.09331e+04    2.32016e+05   -1.43774e+04   -1.78504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00024e+04   -1.45071e+06    2.88750e+05   -1.16196e+06   -1.14723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11490e+02   -2.13193e+02   -2.17223e+01    3.97732e-06

           Step           Time
        2205000     4410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.82815e+03    1.60834e+04    1.05764e+04    9.64189e+02   -2.70975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51366e+03    7.11504e+04    2.31202e+05   -1.43647e+04   -1.78072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.96750e+03   -1.44651e+06    2.89256e+05   -1.15726e+06   -1.14721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12036e+02   -2.12817e+02    1.05559e+02    3.95591e-06

           Step           Time
        2210000     4420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.80975e+03    1.56766e+04    1.06788e+04    9.90576e+02   -2.73970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41322e+03    7.10421e+04    2.31536e+05   -1.43836e+04   -1.78137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01548e+04   -1.44719e+06    2.88301e+05   -1.15889e+06   -1.14718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11006e+02   -2.13377e+02    2.60182e+01    4.16330e-06

Writing checkpoint, step 2214100 at Mon Apr 15 14:14:03 2024


           Step           Time
        2215000     4430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.79998e+03    1.60059e+04    1.07427e+04    9.86127e+02   -2.84874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51195e+03    7.07085e+04    2.30742e+05   -1.43567e+04   -1.78131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.98008e+03   -1.44804e+06    2.88727e+05   -1.15931e+06   -1.14716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11465e+02   -2.12581e+02   -1.12714e+01    3.83761e-06

           Step           Time
        2220000     4440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.81703e+03    1.58699e+04    1.05660e+04    8.86152e+02   -2.74737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48556e+03    7.05137e+04    2.29456e+05   -1.44048e+04   -1.78134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00478e+04   -1.44985e+06    2.88313e+05   -1.16154e+06   -1.14717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11019e+02   -2.14004e+02    1.81473e+01    4.00813e-06

           Step           Time
        2225000     4450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.16787e+03    1.59353e+04    1.08191e+04    9.44956e+02   -2.64365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50874e+03    7.06620e+04    2.30902e+05   -1.43599e+04   -1.78057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01531e+04   -1.44648e+06    2.90073e+05   -1.15641e+06   -1.14713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12917e+02   -2.12674e+02    2.96588e+01    3.87154e-06

           Step           Time
        2230000     4460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.05631e+03    1.58655e+04    1.04585e+04    9.79948e+02   -2.73307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46687e+03    7.07747e+04    2.31023e+05   -1.43611e+04   -1.78127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00507e+04   -1.44769e+06    2.89956e+05   -1.15773e+06   -1.14707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12791e+02   -2.12710e+02    9.35765e+00    3.95033e-06

           Step           Time
        2235000     4470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.65926e+03    1.59953e+04    1.06870e+04    9.78218e+02   -2.64924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45135e+03    7.03209e+04    2.30763e+05   -1.43396e+04   -1.78156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00660e+04   -1.44862e+06    2.89507e+05   -1.15912e+06   -1.14710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12307e+02   -2.12075e+02   -1.67043e+01    4.09534e-06

           Step           Time
        2240000     4480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.98079e+03    1.59977e+04    1.06008e+04    9.23498e+02   -2.75805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48338e+03    7.10425e+04    2.30553e+05   -1.44120e+04   -1.78163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01181e+04   -1.44810e+06    2.91706e+05   -1.15639e+06   -1.14700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14679e+02   -2.14219e+02    7.41481e+01    3.78522e-06

           Step           Time
        2245000     4490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.00496e+03    1.57653e+04    1.05740e+04    9.99724e+02   -2.70356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42099e+03    7.02959e+04    2.32363e+05   -1.43887e+04   -1.78561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01334e+04   -1.45115e+06    2.88961e+05   -1.16219e+06   -1.14699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11717e+02   -2.13526e+02   -1.33287e+01    3.90859e-06

           Step           Time
        2250000     4500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.10703e+03    1.61918e+04    1.04627e+04    9.57240e+02   -2.76921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45235e+03    7.07029e+04    2.31182e+05   -1.43602e+04   -1.77947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01186e+04   -1.44543e+06    2.89100e+05   -1.15633e+06   -1.14695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11867e+02   -2.12683e+02    5.70142e+01    3.87212e-06

           Step           Time
        2255000     4510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.01117e+03    1.56593e+04    1.05537e+04    1.00370e+03   -2.69109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52437e+03    7.12707e+04    2.31062e+05   -1.43235e+04   -1.78298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01664e+04   -1.44875e+06    2.90411e+05   -1.15834e+06   -1.14696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13282e+02   -2.11599e+02   -2.11506e+01    3.99527e-06

           Step           Time
        2260000     4520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.89962e+03    1.54929e+04    1.05716e+04    9.87192e+02   -2.68115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50274e+03    7.09706e+04    2.32246e+05   -1.43590e+04   -1.78436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02103e+04   -1.44952e+06    2.88382e+05   -1.16114e+06   -1.14694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11093e+02   -2.12646e+02    6.40734e+01    3.88798e-06

           Step           Time
        2265000     4530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91135e+03    1.57974e+04    1.06026e+04    1.04286e+03   -2.69110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48278e+03    7.15290e+04    2.30217e+05   -1.43544e+04   -1.78060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00929e+04   -1.44697e+06    2.90010e+05   -1.15696e+06   -1.14693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12849e+02   -2.12510e+02    2.47458e+01    3.92950e-06

           Step           Time
        2270000     4540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.99644e+03    1.55872e+04    1.06302e+04    9.75989e+02   -2.62268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53065e+03    7.10522e+04    2.30003e+05   -1.43745e+04   -1.77817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00547e+04   -1.44534e+06    2.89966e+05   -1.15537e+06   -1.14691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12801e+02   -2.13107e+02    8.67966e+01    4.05780e-06

           Step           Time
        2275000     4550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.87250e+03    1.58163e+04    1.05557e+04    9.53729e+02   -2.76308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44573e+03    7.12399e+04    2.31813e+05   -1.43724e+04   -1.78196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01542e+04   -1.44725e+06    2.89475e+05   -1.15777e+06   -1.14685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12272e+02   -2.13043e+02    1.14783e+02    3.88403e-06

           Step           Time
        2280000     4560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.73843e+03    1.52465e+04    1.05570e+04    8.85149e+02   -2.74568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60189e+03    7.13503e+04    2.32244e+05   -1.43953e+04   -1.78593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00151e+04   -1.45143e+06    2.87399e+05   -1.16403e+06   -1.14684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10032e+02   -2.13721e+02    8.00275e+01    3.93717e-06

           Step           Time
        2285000     4570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.80492e+03    1.58807e+04    1.06468e+04    9.88688e+02   -2.71330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47253e+03    7.09299e+04    2.30417e+05   -1.44012e+04   -1.78262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.81523e+03   -1.44978e+06    2.89085e+05   -1.16070e+06   -1.14682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11852e+02   -2.13898e+02   -2.73836e+01    3.99196e-06

           Step           Time
        2290000     4580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.87452e+03    1.58257e+04    1.06560e+04    9.03914e+02   -2.81722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45002e+03    7.12819e+04    2.30468e+05   -1.43759e+04   -1.78118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00084e+04   -1.44791e+06    2.89215e+05   -1.15869e+06   -1.14681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11991e+02   -2.13146e+02   -5.09409e+01    4.14237e-06

           Step           Time
        2295000     4590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88976e+03    1.58421e+04    1.05821e+04    9.81620e+02   -2.68265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48941e+03    7.13383e+04    2.31551e+05   -1.43664e+04   -1.78167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.97441e+03   -1.44707e+06    2.89876e+05   -1.15720e+06   -1.14675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12705e+02   -2.12866e+02    4.65037e+01    3.96950e-06

           Step           Time
        2300000     4600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.07739e+03    1.59181e+04    1.04527e+04    8.91004e+02   -2.61184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48238e+03    7.05607e+04    2.32635e+05   -1.43726e+04   -1.78398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01147e+04   -1.44883e+06    2.90101e+05   -1.15873e+06   -1.14674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12947e+02   -2.13050e+02    6.38181e+01    4.04613e-06

           Step           Time
        2305000     4610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.79616e+03    1.60161e+04    1.04603e+04    1.00501e+03   -2.73260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49538e+03    7.06975e+04    2.29763e+05   -1.43526e+04   -1.78144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.89864e+03   -1.44939e+06    2.87933e+05   -1.16146e+06   -1.14670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10609e+02   -2.12460e+02   -7.65721e+01    3.90325e-06

           Step           Time
        2310000     4620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.81841e+03    1.54822e+04    1.05460e+04    9.44935e+02   -2.62386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46377e+03    7.07425e+04    2.31907e+05   -1.43982e+04   -1.78461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00025e+04   -1.45072e+06    2.88796e+05   -1.16193e+06   -1.14670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11539e+02   -2.13809e+02    5.37368e+01    3.97215e-06

           Step           Time
        2315000     4630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.77932e+03    1.56361e+04    1.05936e+04    9.71829e+02   -2.73222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59088e+03    7.07943e+04    2.34273e+05   -1.43847e+04   -1.78778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.96932e+03   -1.45129e+06    2.89150e+05   -1.16214e+06   -1.14668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11922e+02   -2.13407e+02    1.65516e+02    3.94956e-06

           Step           Time
        2320000     4640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.02165e+03    1.56910e+04    1.07028e+04    9.87710e+02   -2.70083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45477e+03    7.07952e+04    2.29251e+05   -1.43631e+04   -1.78034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01036e+04   -1.44840e+06    2.90101e+05   -1.15830e+06   -1.14663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12948e+02   -2.12768e+02   -4.19330e+01    4.05410e-06

           Step           Time
        2325000     4650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.86785e+03    1.58072e+04    1.06881e+04    9.72380e+02   -2.74674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41652e+03    7.08627e+04    2.28735e+05   -1.43760e+04   -1.77875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00342e+04   -1.44749e+06    2.89138e+05   -1.15835e+06   -1.14661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11909e+02   -2.13151e+02   -1.55659e+02    4.01295e-06

           Step           Time
        2330000     4660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.79079e+03    1.57362e+04    1.05363e+04    9.87972e+02   -2.69439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44988e+03    7.08558e+04    2.28863e+05   -1.43617e+04   -1.77877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.96797e+03   -1.44764e+06    2.88066e+05   -1.15958e+06   -1.14657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10752e+02   -2.12727e+02   -1.01746e+02    3.94107e-06

           Step           Time
        2335000     4670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.68600e+03    1.58152e+04    1.05847e+04    9.63723e+02   -2.60577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54437e+03    7.14038e+04    2.31104e+05   -1.43369e+04   -1.78324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00397e+04   -1.44904e+06    2.89063e+05   -1.15998e+06   -1.14655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11827e+02   -2.11994e+02   -5.72197e+01    3.88071e-06

           Step           Time
        2340000     4680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.93277e+03    1.56901e+04    1.07026e+04    9.38352e+02   -2.62735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48866e+03    7.07037e+04    2.30090e+05   -1.43422e+04   -1.78082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.96269e+03   -1.44828e+06    2.91333e+05   -1.15695e+06   -1.14658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14276e+02   -2.12150e+02   -4.40503e+01    4.06687e-06

           Step           Time
        2345000     4690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.87297e+03    1.56648e+04    1.07574e+04    9.98861e+02   -2.69625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53230e+03    7.08567e+04    2.30826e+05   -1.43750e+04   -1.78239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01588e+04   -1.44879e+06    2.90076e+05   -1.15872e+06   -1.14651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.13122e+02   -4.05573e+00    3.81115e-06

           Step           Time
        2350000     4700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.69041e+03    1.58698e+04    1.05009e+04    9.60253e+02   -2.63911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52067e+03    7.08651e+04    2.33627e+05   -1.43660e+04   -1.78800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.90856e+03   -1.45206e+06    2.90595e+05   -1.16147e+06   -1.14649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13480e+02   -2.12855e+02    7.72252e+01    3.89390e-06

           Step           Time
        2355000     4710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.04197e+03    1.58829e+04    1.06289e+04    9.77587e+02   -2.72108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49886e+03    7.07444e+04    2.30737e+05   -1.43474e+04   -1.78050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01718e+04   -1.44688e+06    2.89118e+05   -1.15777e+06   -1.14640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11887e+02   -2.12305e+02   -1.19856e+01    3.92975e-06

           Step           Time
        2360000     4720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.96995e+03    1.55234e+04    1.05641e+04    9.65002e+02   -2.63283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55245e+03    7.07346e+04    2.29934e+05   -1.43579e+04   -1.77960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01154e+04   -1.44724e+06    2.87356e+05   -1.15988e+06   -1.14639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09986e+02   -2.12616e+02   -2.56586e+01    4.04816e-06

Writing checkpoint, step 2364300 at Mon Apr 15 14:28:52 2024


           Step           Time
        2365000     4730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.82748e+03    1.59380e+04    1.06337e+04    9.83334e+02   -2.71493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54434e+03    7.07612e+04    2.29285e+05   -1.43851e+04   -1.77914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01024e+04   -1.44717e+06    2.88410e+05   -1.15876e+06   -1.14639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11123e+02   -2.13420e+02   -1.49398e+01    4.03530e-06

           Step           Time
        2370000     4740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.00907e+03    1.58982e+04    1.04372e+04    9.56937e+02   -2.66054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45143e+03    7.07028e+04    2.30243e+05   -1.44008e+04   -1.78248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00035e+04   -1.44984e+06    2.88071e+05   -1.16177e+06   -1.14634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10757e+02   -2.13886e+02   -5.62314e+01    3.85935e-06

           Step           Time
        2375000     4750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.70844e+03    1.57925e+04    1.04033e+04    9.17595e+02   -2.54261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59385e+03    7.07845e+04    2.32909e+05   -1.43998e+04   -1.78686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.98284e+03   -1.45171e+06    2.87309e+05   -1.16440e+06   -1.14633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09936e+02   -2.13856e+02    1.15945e+02    3.80174e-06

           Step           Time
        2380000     4760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.04191e+03    1.57455e+04    1.04727e+04    8.99783e+02   -2.67489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47798e+03    7.06992e+04    2.31379e+05   -1.43579e+04   -1.78311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01850e+04   -1.44924e+06    2.88897e+05   -1.16035e+06   -1.14632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11648e+02   -2.12616e+02   -7.13934e+00    4.04541e-06

           Step           Time
        2385000     4770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.83485e+03    1.58031e+04    1.06066e+04    8.90018e+02   -2.63434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43544e+03    7.07723e+04    2.32075e+05   -1.43562e+04   -1.78287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00843e+04   -1.44836e+06    2.89332e+05   -1.15903e+06   -1.14631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12117e+02   -2.12564e+02    7.39526e+01    3.83734e-06

           Step           Time
        2390000     4780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88295e+03    1.58142e+04    1.04982e+04    9.37860e+02   -2.67944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48887e+03    7.08060e+04    2.28609e+05   -1.43896e+04   -1.77920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02080e+04   -1.44802e+06    2.87754e+05   -1.16027e+06   -1.14627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10416e+02   -2.13554e+02   -9.45368e+01    3.94331e-06

           Step           Time
        2395000     4790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.78051e+03    1.56956e+04    1.04686e+04    1.04648e+03   -2.70221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45018e+03    7.11474e+04    2.31144e+05   -1.43722e+04   -1.78195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.95481e+03   -1.44834e+06    2.88417e+05   -1.15992e+06   -1.14626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11131e+02   -2.13039e+02    3.78534e+00    3.84764e-06

           Step           Time
        2400000     4800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.80147e+03    1.61544e+04    1.06659e+04    9.81831e+02   -2.74580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55849e+03    7.07225e+04    2.31987e+05   -1.43620e+04   -1.78201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02035e+04   -1.44704e+06    2.88956e+05   -1.15809e+06   -1.14622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11713e+02   -2.12736e+02    1.32233e+02    4.05747e-06

           Step           Time
        2405000     4810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.83910e+03    1.61151e+04    1.06300e+04    9.94349e+02   -2.51799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.30329e+03    7.02153e+04    2.31905e+05   -1.44145e+04   -1.78230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01564e+04   -1.44807e+06    2.88624e+05   -1.15945e+06   -1.14623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11354e+02   -2.14291e+02    1.86719e+00    3.99375e-06

           Step           Time
        2410000     4820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.93794e+03    1.60981e+04    1.05157e+04    9.50363e+02   -2.66113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47131e+03    7.07000e+04    2.33182e+05   -1.43383e+04   -1.78587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00414e+04   -1.44997e+06    2.89792e+05   -1.16018e+06   -1.14616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12614e+02   -2.12036e+02    4.48815e+01    4.01901e-06

           Step           Time
        2415000     4830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91400e+03    1.59172e+04    1.04781e+04    9.52001e+02   -2.65050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58488e+03    7.06457e+04    2.31692e+05   -1.44038e+04   -1.78325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00564e+04   -1.44907e+06    2.88554e+05   -1.16051e+06   -1.14614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11278e+02   -2.13976e+02    5.67812e+01    3.98760e-06

           Step           Time
        2420000     4840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.02268e+03    1.58439e+04    1.05337e+04    9.64321e+02   -2.55162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52822e+03    7.04786e+04    2.30464e+05   -1.43553e+04   -1.78298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.87300e+03   -1.45018e+06    2.88525e+05   -1.16165e+06   -1.14612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11247e+02   -2.12539e+02   -7.11834e+01    4.04161e-06

           Step           Time
        2425000     4850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.80300e+03    1.59355e+04    1.06452e+04    9.37802e+02   -2.59489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57561e+03    7.06421e+04    2.29058e+05   -1.43727e+04   -1.77885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00559e+04   -1.44717e+06    2.91450e+05   -1.15572e+06   -1.14612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14403e+02   -2.13052e+02   -1.18703e+01    4.09395e-06

           Step           Time
        2430000     4860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.95795e+03    1.57256e+04    1.06278e+04    9.74552e+02   -2.78406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50483e+03    7.09067e+04    2.30879e+05   -1.43523e+04   -1.78070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02914e+04   -1.44696e+06    2.89089e+05   -1.15788e+06   -1.14606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11856e+02   -2.12449e+02   -2.50123e+01    3.98228e-06

Writing checkpoint, step 2430300 at Mon Apr 15 14:43:50 2024


           Step           Time
        2435000     4870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.84411e+03    1.59296e+04    1.05297e+04    8.52074e+02   -2.66134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50774e+03    7.05047e+04    2.31587e+05   -1.43623e+04   -1.78285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00961e+04   -1.44902e+06    2.91097e+05   -1.15793e+06   -1.14605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14022e+02   -2.12745e+02    5.25356e+01    4.05796e-06

           Step           Time
        2440000     4880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.90124e+03    1.55652e+04    1.05079e+04    9.10994e+02   -2.66735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61940e+03    7.06834e+04    2.32375e+05   -1.43743e+04   -1.78502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00018e+04   -1.45050e+06    2.88897e+05   -1.16160e+06   -1.14601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11648e+02   -2.13099e+02    4.78637e+01    3.90233e-06

           Step           Time
        2445000     4890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88068e+03    1.57837e+04    1.03765e+04    9.31104e+02   -2.68448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57824e+03    7.06262e+04    2.31095e+05   -1.43610e+04   -1.78170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00691e+04   -1.44840e+06    2.88497e+05   -1.15991e+06   -1.14598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11217e+02   -2.12706e+02    4.94289e+01    4.03396e-06

           Step           Time
        2450000     4900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.70710e+03    1.58710e+04    1.06272e+04    9.01208e+02   -2.64532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.68914e+03    7.05981e+04    2.29744e+05   -1.43912e+04   -1.78194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.94616e+03   -1.44990e+06    2.90511e+05   -1.15939e+06   -1.14598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13389e+02   -2.13600e+02    2.58120e+01    3.99492e-06

           Step           Time
        2455000     4910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.74337e+03    1.56930e+04    1.03991e+04    9.20152e+02   -2.56116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54536e+03    7.07773e+04    2.29472e+05   -1.43342e+04   -1.77976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01078e+04   -1.44800e+06    2.89832e+05   -1.15817e+06   -1.14597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12657e+02   -2.11914e+02   -5.48560e+01    4.02448e-06

           Step           Time
        2460000     4920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.70837e+03    1.56024e+04    1.04028e+04    1.00449e+03   -2.50563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58880e+03    7.08733e+04    2.31044e+05   -1.43517e+04   -1.78202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.98437e+03   -1.44867e+06    2.89325e+05   -1.15934e+06   -1.14594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12110e+02   -2.12430e+02   -3.54881e+01    3.80833e-06

           Step           Time
        2465000     4930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91723e+03    1.55697e+04    1.06175e+04    1.00282e+03   -2.69761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49403e+03    7.07157e+04    2.31996e+05   -1.43619e+04   -1.78218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01254e+04   -1.44780e+06    2.90185e+05   -1.15761e+06   -1.14593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13038e+02   -2.12733e+02    3.22906e+01    4.01713e-06

           Step           Time
        2470000     4940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.87590e+03    1.56051e+04    1.05794e+04    1.00666e+03   -2.66429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57632e+03    7.07096e+04    2.32054e+05   -1.43922e+04   -1.78598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01114e+04   -1.45152e+06    2.90139e+05   -1.16138e+06   -1.14588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12989e+02   -2.13630e+02    4.52805e+01    3.88756e-06

           Step           Time
        2475000     4950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.03634e+03    1.59161e+04    1.05634e+04    9.66928e+02   -2.64830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37807e+03    7.06780e+04    2.30815e+05   -1.43650e+04   -1.78038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00182e+04   -1.44702e+06    2.88177e+05   -1.15885e+06   -1.14582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10872e+02   -2.12825e+02   -8.80551e+01    3.92873e-06

           Step           Time
        2480000     4960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.86294e+03    1.57446e+04    1.05706e+04    9.53021e+02   -2.73329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.35865e+03    7.05799e+04    2.30997e+05   -1.43665e+04   -1.78297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00461e+04   -1.44995e+06    2.88811e+05   -1.16114e+06   -1.14584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11556e+02   -2.12870e+02   -6.30435e+01    3.93225e-06

           Step           Time
        2485000     4970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.81058e+03    1.57694e+04    1.06845e+04    9.28778e+02   -2.47915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51639e+03    7.06010e+04    2.32085e+05   -1.43274e+04   -1.78242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00002e+04   -1.44783e+06    2.88396e+05   -1.15944e+06   -1.14580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11109e+02   -2.11712e+02    5.67707e+01    3.99910e-06

           Step           Time
        2490000     4980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88446e+03    1.61864e+04    1.05633e+04    8.66057e+02   -2.70009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48001e+03    7.03229e+04    2.32424e+05   -1.43576e+04   -1.78108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.94831e+03   -1.44646e+06    2.88189e+05   -1.15827e+06   -1.14578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10884e+02   -2.12606e+02    1.44079e+02    3.99593e-06

           Step           Time
        2495000     4990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.14362e+03    1.60196e+04    1.05711e+04    9.75855e+02   -2.57289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51387e+03    7.03947e+04    2.31887e+05   -1.43811e+04   -1.78286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00225e+04   -1.44828e+06    2.90003e+05   -1.15828e+06   -1.14575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12842e+02   -2.13302e+02    5.53572e+00    3.82763e-06

           Step           Time
        2500000     5000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.99420e+03    1.59698e+04    1.05914e+04    9.76338e+02   -2.60625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37411e+03    7.03949e+04    2.29990e+05   -1.43539e+04   -1.78091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.95860e+03   -1.44862e+06    2.90510e+05   -1.15811e+06   -1.14574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13389e+02   -2.12496e+02   -6.56871e+01    3.95513e-06

           Step           Time
        2505000     5010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.74335e+03    1.57194e+04    1.05423e+04    9.53019e+02   -2.55491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40682e+03    7.04248e+04    2.31143e+05   -1.43626e+04   -1.78381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00891e+04   -1.45070e+06    2.88929e+05   -1.16177e+06   -1.14574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11683e+02   -2.12753e+02   -6.23642e+01    3.81405e-06

           Step           Time
        2510000     5020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.98619e+03    1.58115e+04    1.05516e+04    9.32160e+02   -2.62428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34986e+03    7.05729e+04    2.31044e+05   -1.43523e+04   -1.78337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01373e+04   -1.44996e+06    2.88390e+05   -1.16157e+06   -1.14569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11102e+02   -2.12451e+02   -8.28778e+01    4.06163e-06

           Step           Time
        2515000     5030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.78010e+03    1.57933e+04    1.06568e+04    1.00136e+03   -2.58524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41478e+03    7.05637e+04    2.31016e+05   -1.43335e+04   -1.78224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01338e+04   -1.44880e+06    2.89380e+05   -1.15942e+06   -1.14572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12169e+02   -2.11893e+02   -4.06150e+01    4.12875e-06

           Step           Time
        2520000     5040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.68521e+03    1.55022e+04    1.05379e+04    1.00524e+03   -2.74604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57230e+03    7.06651e+04    2.31871e+05   -1.44169e+04   -1.78629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.80438e+03   -1.45281e+06    2.90147e+05   -1.16266e+06   -1.14569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12997e+02   -2.14363e+02    1.00481e+02    4.01910e-06

           Step           Time
        2525000     5050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.86459e+03    1.60493e+04    1.06870e+04    9.58565e+02   -2.75225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36036e+03    7.03181e+04    2.34007e+05   -1.43650e+04   -1.78482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00060e+04   -1.44869e+06    2.88889e+05   -1.15980e+06   -1.14559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11639e+02   -2.12826e+02    1.01685e+02    3.91440e-06

           Step           Time
        2530000     5060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.79014e+03    1.60419e+04    1.05512e+04    1.01492e+03   -2.65898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47090e+03    7.03279e+04    2.32154e+05   -1.43792e+04   -1.78344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01021e+04   -1.44903e+06    2.90975e+05   -1.15805e+06   -1.14563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13890e+02   -2.13244e+02   -2.17221e+01    3.86260e-06

           Step           Time
        2535000     5070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.85621e+03    1.59138e+04    1.04506e+04    9.61781e+02   -2.73943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45795e+03    7.04858e+04    2.31547e+05   -1.44001e+04   -1.78456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00142e+04   -1.45101e+06    2.89187e+05   -1.16182e+06   -1.14560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11961e+02   -2.13866e+02    5.66982e+01    3.87406e-06

           Step           Time
        2540000     5080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.76863e+03    1.58357e+04    1.04097e+04    9.05750e+02   -2.62237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55312e+03    7.06336e+04    2.30717e+05   -1.43856e+04   -1.78286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00371e+04   -1.45001e+06    2.89462e+05   -1.16055e+06   -1.14557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12258e+02   -2.13437e+02    1.68565e+01    4.10349e-06

           Step           Time
        2545000     5090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.89164e+03    1.62623e+04    1.03552e+04    9.26265e+02   -2.73752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39053e+03    7.03802e+04    2.31322e+05   -1.43774e+04   -1.78252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.97631e+03   -1.44913e+06    2.88063e+05   -1.16106e+06   -1.14553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10749e+02   -2.13191e+02    5.67677e+00    3.94773e-06

           Step           Time
        2550000     5100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.81981e+03    1.57894e+04    1.03187e+04    9.55218e+02   -2.70652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54438e+03    6.99267e+04    2.31900e+05   -1.43805e+04   -1.78245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.97397e+03   -1.44931e+06    2.91163e+05   -1.15815e+06   -1.14557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14093e+02   -2.13283e+02    3.15142e+01    3.85273e-06

           Step           Time
        2555000     5110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.87542e+03    1.59973e+04    1.04764e+04    9.47128e+02   -2.54028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48065e+03    7.07541e+04    2.32463e+05   -1.43996e+04   -1.78216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01422e+04   -1.44696e+06    2.89953e+05   -1.15701e+06   -1.14547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12788e+02   -2.13849e+02    1.31482e+02    4.05566e-06

Writing checkpoint, step 2556800 at Mon Apr 15 14:59:06 2024


           Step           Time
        2560000     5120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.82738e+03    1.61350e+04    1.05299e+04    9.30732e+02   -2.63212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48012e+03    7.03614e+04    2.28706e+05   -1.43459e+04   -1.77781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01942e+04   -1.44663e+06    2.89104e+05   -1.15752e+06   -1.14548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11872e+02   -2.12259e+02   -1.05422e+02    4.19041e-06

           Step           Time
        2565000     5130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.12901e+03    1.57784e+04    1.05082e+04    9.88827e+02   -2.77704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44975e+03    7.06307e+04    2.30464e+05   -1.43615e+04   -1.78192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00460e+04   -1.44907e+06    2.88345e+05   -1.16072e+06   -1.14543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11053e+02   -2.12721e+02   -1.16936e+02    3.99757e-06

           Step           Time
        2570000     5140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.90511e+03    1.60946e+04    1.05499e+04    1.03803e+03   -2.85116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47257e+03    7.05318e+04    2.31495e+05   -1.43766e+04   -1.78381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.89566e+03   -1.45006e+06    2.89597e+05   -1.16046e+06   -1.14542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12404e+02   -2.13167e+02   -4.94498e+01    3.89110e-06

           Step           Time
        2575000     5150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.70782e+03    1.57134e+04    1.06168e+04    9.56709e+02   -2.75769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40504e+03    7.03787e+04    2.30474e+05   -1.44016e+04   -1.78233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.88889e+03   -1.45035e+06    2.91563e+05   -1.15878e+06   -1.14543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14525e+02   -2.13908e+02   -5.87116e+01    4.12452e-06

           Step           Time
        2580000     5160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.86872e+03    1.60942e+04    1.05361e+04    9.81290e+02   -2.68068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.66541e+03    7.05363e+04    2.32614e+05   -1.43646e+04   -1.78534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.99723e+03   -1.45009e+06    2.90690e+05   -1.15940e+06   -1.14533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13583e+02   -2.12813e+02    1.11187e+02    3.82956e-06

           Step           Time
        2585000     5170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.97160e+03    1.55223e+04    1.05563e+04    9.34018e+02   -2.66916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51573e+03    7.08053e+04    2.29528e+05   -1.43729e+04   -1.77961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00932e+04   -1.44773e+06    2.89075e+05   -1.15865e+06   -1.14532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11841e+02   -2.13059e+02   -2.33250e+01    3.94782e-06

           Step           Time
        2590000     5180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.73654e+03    1.57067e+04    1.07610e+04    9.95969e+02   -2.70986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54312e+03    7.03690e+04    2.33083e+05   -1.43782e+04   -1.78499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.94493e+03   -1.44994e+06    2.88152e+05   -1.16179e+06   -1.14532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10845e+02   -2.13215e+02    1.10331e+02    3.99071e-06

Writing checkpoint, step 2591800 at Mon Apr 15 15:13:53 2024


           Step           Time
        2595000     5190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.57266e+03    1.59649e+04    1.06559e+04    9.63532e+02   -2.78862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50030e+03    7.09523e+04    2.32987e+05   -1.43625e+04   -1.78321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01762e+04   -1.44759e+06    2.88815e+05   -1.15878e+06   -1.14529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11561e+02   -2.12751e+02    1.64588e+02    4.03419e-06

           Step           Time
        2600000     5200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.70930e+03    1.56343e+04    1.08207e+04    9.87983e+02   -2.76383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53366e+03    7.09900e+04    2.31781e+05   -1.43506e+04   -1.78378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01609e+04   -1.44928e+06    2.87540e+05   -1.16174e+06   -1.14525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10184e+02   -2.12400e+02   -1.25067e+00    3.82760e-06

           Step           Time
        2605000     5210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.92312e+03    1.59638e+04    1.05323e+04    8.63481e+02   -2.74299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37609e+03    7.08672e+04    2.29196e+05   -1.43746e+04   -1.77999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.95208e+03   -1.44844e+06    2.90033e+05   -1.15840e+06   -1.14523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12874e+02   -2.13109e+02   -1.40688e+02    3.93159e-06

           Step           Time
        2610000     5220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.02518e+03    1.59591e+04    1.04560e+04    8.68170e+02   -2.56141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37757e+03    7.03478e+04    2.30475e+05   -1.43673e+04   -1.78149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02554e+04   -1.44866e+06    2.88970e+05   -1.15969e+06   -1.14523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11728e+02   -2.12893e+02   -1.51157e+01    3.92822e-06

           Step           Time
        2615000     5230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.84126e+03    1.57925e+04    1.06206e+04    9.71859e+02   -2.69999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56881e+03    7.08256e+04    2.31730e+05   -1.43783e+04   -1.78157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00660e+04   -1.44724e+06    2.88344e+05   -1.15889e+06   -1.14519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11052e+02   -2.13218e+02    1.36746e+02    3.95051e-06

           Step           Time
        2620000     5240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.84758e+03    1.57250e+04    1.07500e+04    9.15688e+02   -2.75170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40923e+03    7.07040e+04    2.29742e+05   -1.43556e+04   -1.78099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00616e+04   -1.44894e+06    2.90301e+05   -1.15864e+06   -1.14517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13163e+02   -2.12546e+02   -1.03689e+02    3.98191e-06

           Step           Time
        2625000     5250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.87577e+03    1.61187e+04    1.06577e+04    1.00815e+03   -2.74484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45877e+03    7.03891e+04    2.31029e+05   -1.43168e+04   -1.78213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01000e+04   -1.44855e+06    2.89858e+05   -1.15870e+06   -1.14513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12685e+02   -2.11401e+02   -4.62815e+01    4.09405e-06

           Step           Time
        2630000     5260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.90462e+03    1.55637e+04    1.04294e+04    9.93270e+02   -2.70737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56793e+03    7.12912e+04    2.30100e+05   -1.43545e+04   -1.78150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.88864e+03   -1.44882e+06    2.88624e+05   -1.16020e+06   -1.14510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11354e+02   -2.12515e+02   -7.89302e+01    3.76554e-06

           Step           Time
        2635000     5270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.00743e+03    1.55469e+04    1.03769e+04    9.47049e+02   -2.72380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41225e+03    7.07750e+04    2.30775e+05   -1.43574e+04   -1.78383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00773e+04   -1.45099e+06    2.89178e+05   -1.16181e+06   -1.14511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11952e+02   -2.12600e+02   -9.89176e+01    4.07265e-06

           Step           Time
        2640000     5280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91350e+03    1.57571e+04    1.05716e+04    9.47079e+02   -2.67721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49050e+03    7.10775e+04    2.32735e+05   -1.44037e+04   -1.78482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00512e+04   -1.44936e+06    2.90866e+05   -1.15849e+06   -1.14505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13773e+02   -2.13972e+02    9.92480e+01    3.95454e-06

           Step           Time
        2645000     5290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.81646e+03    1.58800e+04    1.04205e+04    8.72612e+02   -2.63094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53048e+03    7.07280e+04    2.28394e+05   -1.43433e+04   -1.77798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00854e+04   -1.44722e+06    2.90056e+05   -1.15717e+06   -1.14507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12899e+02   -2.12185e+02   -1.20722e+02    4.05162e-06

           Step           Time
        2650000     5300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.79407e+03    1.57484e+04    1.06543e+04    9.35720e+02   -2.75589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49911e+03    7.08232e+04    2.32917e+05   -1.43522e+04   -1.78353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00886e+04   -1.44818e+06    2.88392e+05   -1.15978e+06   -1.14503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11104e+02   -2.12445e+02    4.20498e+01    3.96030e-06

           Step           Time
        2655000     5310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.78706e+03    1.58831e+04    1.06019e+04    9.79687e+02   -2.69219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51473e+03    7.09772e+04    2.30653e+05   -1.43368e+04   -1.78275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00299e+04   -1.44935e+06    2.89123e+05   -1.16022e+06   -1.14502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11893e+02   -2.11992e+02   -3.72861e+00    3.91598e-06

           Step           Time
        2660000     5320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.82445e+03    1.61242e+04    1.06063e+04    9.82702e+02   -2.63146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49972e+03    7.04456e+04    2.31111e+05   -1.43656e+04   -1.78135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02194e+04   -1.44754e+06    2.88816e+05   -1.15872e+06   -1.14496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11561e+02   -2.12844e+02    8.62734e+01    4.01392e-06

           Step           Time
        2665000     5330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.92757e+03    1.56202e+04    1.06882e+04    9.64948e+02   -2.72632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45462e+03    7.09033e+04    2.32895e+05   -1.43465e+04   -1.78499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00660e+04   -1.44954e+06    2.88515e+05   -1.16103e+06   -1.14497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11237e+02   -2.12277e+02    4.05835e+00    3.84222e-06

           Step           Time
        2670000     5340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.00559e+03    1.58004e+04    1.05148e+04    9.71755e+02   -2.71969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58294e+03    7.09394e+04    2.28703e+05   -1.43801e+04   -1.78002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.94784e+03   -1.44865e+06    2.89617e+05   -1.15903e+06   -1.14496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12425e+02   -2.13271e+02   -1.09812e+02    4.07348e-06

           Step           Time
        2675000     5350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.83288e+03    1.59741e+04    1.04751e+04    9.60092e+02   -2.62127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44608e+03    7.07169e+04    2.30744e+05   -1.43929e+04   -1.78203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00039e+04   -1.44890e+06    2.88941e+05   -1.15995e+06   -1.14495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11696e+02   -2.13651e+02   -3.34448e+00    3.92583e-06

           Step           Time
        2680000     5360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.98641e+03    1.58726e+04    1.07438e+04    8.41299e+02   -2.74440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49015e+03    7.06423e+04    2.29938e+05   -1.43489e+04   -1.78019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02222e+04   -1.44755e+06    2.90545e+05   -1.15700e+06   -1.14490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13427e+02   -2.12350e+02   -6.31231e+01    3.92731e-06

           Step           Time
        2685000     5370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.87469e+03    1.57236e+04    1.06200e+04    9.36733e+02   -2.75842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40805e+03    7.07371e+04    2.31760e+05   -1.43932e+04   -1.78166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01846e+04   -1.44757e+06    2.89200e+05   -1.15837e+06   -1.14492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11976e+02   -2.13660e+02    2.95208e+01    3.90888e-06

           Step           Time
        2690000     5380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.66648e+03    1.61045e+04    1.05753e+04    9.76147e+02   -2.86825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54154e+03    7.10034e+04    2.28704e+05   -1.43457e+04   -1.78112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.99301e+03   -1.44977e+06    2.90650e+05   -1.15912e+06   -1.14490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13540e+02   -2.12255e+02   -3.21383e+01    3.94872e-06

           Step           Time
        2695000     5390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.90632e+03    1.58733e+04    1.04958e+04    9.11157e+02   -2.63265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46253e+03    7.06219e+04    2.34567e+05   -1.43983e+04   -1.78530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00780e+04   -1.44842e+06    2.90423e+05   -1.15799e+06   -1.14484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13294e+02   -2.13812e+02    1.72521e+02    3.94734e-06

           Step           Time
        2700000     5400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.71634e+03    1.57629e+04    1.06138e+04    9.56119e+02   -2.56168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61708e+03    7.10257e+04    2.31209e+05   -1.43831e+04   -1.78241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01957e+04   -1.44826e+06    2.88424e+05   -1.15983e+06   -1.14480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11138e+02   -2.13360e+02    8.06173e+01    3.88612e-06

           Step           Time
        2705000     5410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.78215e+03    1.58103e+04    1.06844e+04    8.79737e+02   -2.62813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43217e+03    7.06349e+04    2.29943e+05   -1.43293e+04   -1.77997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01937e+04   -1.44757e+06    2.88773e+05   -1.15880e+06   -1.14481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11514e+02   -2.11770e+02   -9.77735e+01    3.98161e-06

           Step           Time
        2710000     5420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.02755e+03    1.58459e+04    1.06668e+04    9.89016e+02   -2.72192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58125e+03    7.04902e+04    2.32175e+05   -1.43849e+04   -1.78566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00633e+04   -1.45093e+06    2.88810e+05   -1.16212e+06   -1.14473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11554e+02   -2.13414e+02   -1.95654e+01    3.92381e-06

Writing checkpoint, step 2710100 at Mon Apr 15 15:28:53 2024


           Step           Time
        2715000     5430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.78809e+03    1.58574e+04    1.06235e+04    1.00764e+03   -2.65801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44872e+03    7.05416e+04    2.30401e+05   -1.43803e+04   -1.78176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00131e+04   -1.44912e+06    2.87944e+05   -1.16118e+06   -1.14476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10621e+02   -2.13279e+02   -6.13252e+00    3.84655e-06

           Step           Time
        2720000     5440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.03545e+03    1.59987e+04    1.06457e+04    9.13614e+02   -2.68167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54181e+03    7.05709e+04    2.28764e+05   -1.43748e+04   -1.77821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01786e+04   -1.44661e+06    2.91291e+05   -1.15532e+06   -1.14474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14231e+02   -2.13116e+02    4.37369e+01    3.95425e-06

           Step           Time
        2725000     5450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.98181e+03    1.56168e+04    1.06810e+04    9.66570e+02   -2.79557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42212e+03    7.10784e+04    2.30492e+05   -1.43882e+04   -1.78164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02501e+04   -1.44833e+06    2.88674e+05   -1.15966e+06   -1.14471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11408e+02   -2.13512e+02   -1.22776e+01    3.99695e-06

           Step           Time
        2730000     5460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91790e+03    1.52160e+04    1.06655e+04    1.01583e+03   -2.61156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55924e+03    7.14806e+04    2.31708e+05   -1.43815e+04   -1.78316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00890e+04   -1.44850e+06    2.87557e+05   -1.16094e+06   -1.14469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10203e+02   -2.13313e+02    2.55905e+01    3.76415e-06

           Step           Time
        2735000     5470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.86045e+03    1.58483e+04    1.04191e+04    9.57425e+02   -2.76734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40715e+03    7.06876e+04    2.31396e+05   -1.43626e+04   -1.78454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00996e+04   -1.45100e+06    2.87508e+05   -1.16349e+06   -1.14469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10150e+02   -2.12754e+02   -1.12646e+01    3.85288e-06

           Step           Time
        2740000     5480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.25859e+03    1.58017e+04    1.06570e+04    9.92866e+02   -2.63202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47570e+03    7.01498e+04    2.30282e+05   -1.43543e+04   -1.77990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01000e+04   -1.44716e+06    2.90990e+05   -1.15617e+06   -1.14468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13907e+02   -2.12507e+02   -2.92335e+01    4.05640e-06

           Step           Time
        2745000     5490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.85981e+03    1.59026e+04    1.06546e+04    9.39550e+02   -2.72499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44685e+03    7.06492e+04    2.28590e+05   -1.43632e+04   -1.78110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00552e+04   -1.45009e+06    2.90860e+05   -1.15923e+06   -1.14464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13766e+02   -2.12773e+02   -1.32185e+02    3.92511e-06

           Step           Time
        2750000     5500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.75103e+03    1.55107e+04    1.04219e+04    9.91318e+02   -2.71106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48362e+03    7.05742e+04    2.32260e+05   -1.43639e+04   -1.78328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01152e+04   -1.44924e+06    2.88853e+05   -1.16039e+06   -1.14459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11601e+02   -2.12791e+02    3.66661e+01    3.91636e-06

           Step           Time
        2755000     5510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.84747e+03    1.59585e+04    1.06623e+04    9.10456e+02   -2.65996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50543e+03    7.13325e+04    2.29631e+05   -1.43617e+04   -1.78049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00433e+04   -1.44762e+06    2.91352e+05   -1.15627e+06   -1.14458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14297e+02   -2.12726e+02   -9.30168e+01    4.19865e-06

           Step           Time
        2760000     5520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.72685e+03    1.63235e+04    1.05508e+04    8.94812e+02   -2.74644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47588e+03    7.05946e+04    2.32579e+05   -1.43927e+04   -1.78379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01306e+04   -1.44866e+06    2.89237e+05   -1.15942e+06   -1.14451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12015e+02   -2.13644e+02    1.05074e+02    3.91592e-06

           Step           Time
        2765000     5530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.84952e+03    1.61192e+04    1.05558e+04    1.06266e+03   -2.75856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34333e+03    7.06759e+04    2.28655e+05   -1.43882e+04   -1.77890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01604e+04   -1.44762e+06    2.88758e+05   -1.15887e+06   -1.14449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11499e+02   -2.13513e+02   -9.40910e+01    4.15392e-06

           Step           Time
        2770000     5540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.75577e+03    1.60266e+04    1.05966e+04    9.65359e+02   -2.64182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61914e+03    7.07686e+04    2.30868e+05   -1.43255e+04   -1.78025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01262e+04   -1.44649e+06    2.90162e+05   -1.15633e+06   -1.14449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.11659e+02    2.32286e+01    3.97221e-06

Writing checkpoint, step 2772900 at Mon Apr 15 15:43:52 2024


           Step           Time
        2775000     5550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.97754e+03    1.62056e+04    1.05188e+04    9.38494e+02   -2.68415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46944e+03    7.04793e+04    2.31403e+05   -1.43607e+04   -1.78037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.93466e+03   -1.44648e+06    2.88675e+05   -1.15781e+06   -1.14445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11409e+02   -2.12699e+02    8.38689e+01    4.07958e-06

           Step           Time
        2780000     5560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.84427e+03    1.60987e+04    1.05132e+04    9.47279e+02   -2.71792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46334e+03    7.03082e+04    2.33012e+05   -1.43702e+04   -1.78484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00229e+04   -1.44971e+06    2.89701e+05   -1.16001e+06   -1.14443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12516e+02   -2.12979e+02    8.25327e+01    3.87041e-06

           Step           Time
        2785000     5570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.87140e+03    1.53677e+04    1.05054e+04    9.20906e+02   -2.56657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54143e+03    7.10099e+04    2.29318e+05   -1.43165e+04   -1.77940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01896e+04   -1.44755e+06    2.88676e+05   -1.15888e+06   -1.14441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11411e+02   -2.11392e+02   -8.77878e+01    4.03471e-06

           Step           Time
        2790000     5580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.77269e+03    1.57644e+04    1.06368e+04    9.00855e+02   -2.57401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44459e+03    7.02969e+04    2.31695e+05   -1.43451e+04   -1.78398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00501e+04   -1.45033e+06    2.89816e+05   -1.16052e+06   -1.14439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12640e+02   -2.12235e+02   -5.24551e+01    4.03690e-06

           Step           Time
        2795000     5590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.73379e+03    1.57605e+04    1.04632e+04    9.08506e+02   -2.61431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50800e+03    7.05087e+04    2.29514e+05   -1.43609e+04   -1.77997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00234e+04   -1.44853e+06    2.88955e+05   -1.15957e+06   -1.14437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11711e+02   -2.12702e+02   -4.76225e+01    3.93082e-06

           Step           Time
        2800000     5600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91310e+03    1.57331e+04    1.06107e+04    9.45031e+02   -2.73101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47906e+03    7.05055e+04    2.30855e+05   -1.43747e+04   -1.78123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01307e+04   -1.44817e+06    2.88967e+05   -1.15920e+06   -1.14435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11724e+02   -2.13112e+02   -9.09767e+00    4.22592e-06

           Step           Time
        2805000     5610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.96858e+03    1.60718e+04    1.05012e+04    9.53754e+02   -2.70698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44338e+03    7.05221e+04    2.30949e+05   -1.43696e+04   -1.77923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01348e+04   -1.44577e+06    2.89809e+05   -1.15596e+06   -1.14429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12632e+02   -2.12960e+02    6.24499e+01    4.07786e-06

           Step           Time
        2810000     5620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.77428e+03    1.58504e+04    1.06143e+04    9.78216e+02   -2.59243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.34044e+03    7.07638e+04    2.30339e+05   -1.43738e+04   -1.78093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01066e+04   -1.44812e+06    2.86616e+05   -1.16151e+06   -1.14428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09188e+02   -2.13086e+02   -1.16059e+02    4.18961e-06

           Step           Time
        2815000     5630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.79531e+03    1.59295e+04    1.03559e+04    9.62993e+02   -2.58548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50290e+03    7.09078e+04    2.29919e+05   -1.43496e+04   -1.78101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00012e+04   -1.44858e+06    2.90377e+05   -1.15820e+06   -1.14430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13245e+02   -2.12369e+02   -9.68686e+01    4.05790e-06

           Step           Time
        2820000     5640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.66976e+03    1.60472e+04    1.05504e+04    1.00366e+03   -2.67216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52023e+03    7.04028e+04    2.28268e+05   -1.43616e+04   -1.77776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00113e+04   -1.44732e+06    2.87353e+05   -1.15997e+06   -1.14424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09982e+02   -2.12725e+02   -3.27467e+01    3.82530e-06

           Step           Time
        2825000     5650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.74730e+03    1.56683e+04    1.05040e+04    1.00036e+03   -2.61587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48829e+03    7.07487e+04    2.30358e+05   -1.43522e+04   -1.78066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02322e+04   -1.44788e+06    2.88698e+05   -1.15918e+06   -1.14420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11434e+02   -2.12445e+02   -2.08874e+01    3.94811e-06

           Step           Time
        2830000     5660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.66755e+03    1.60374e+04    1.06480e+04    9.09874e+02   -2.67023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50854e+03    7.06682e+04    2.30468e+05   -1.43892e+04   -1.78165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01211e+04   -1.44868e+06    2.88782e+05   -1.15989e+06   -1.14418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11525e+02   -2.13542e+02    7.37289e+00    4.02135e-06

           Step           Time
        2835000     5670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.74692e+03    1.56247e+04    1.06791e+04    9.59772e+02   -2.58513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44617e+03    7.09541e+04    2.32913e+05   -1.43759e+04   -1.78365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01266e+04   -1.44816e+06    2.89766e+05   -1.15840e+06   -1.14416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12586e+02   -2.13149e+02    7.78923e+01    3.97881e-06

           Step           Time
        2840000     5680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.81267e+03    1.55382e+04    1.05237e+04    9.30784e+02   -2.59789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47931e+03    7.06331e+04    2.31733e+05   -1.43855e+04   -1.78346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01226e+04   -1.44967e+06    2.88466e+05   -1.16120e+06   -1.14417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11183e+02   -2.13433e+02    1.16291e+01    3.89328e-06

           Step           Time
        2845000     5690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.92890e+03    1.60389e+04    1.06020e+04    9.76733e+02   -2.73356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48728e+03    7.05542e+04    2.30561e+05   -1.43232e+04   -1.78032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.98680e+03   -1.44724e+06    2.90467e+05   -1.15678e+06   -1.14413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13342e+02   -2.11590e+02   -2.38869e+01    3.89046e-06

           Step           Time
        2850000     5700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.73900e+03    1.59491e+04    1.05984e+04    9.14493e+02   -2.74615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51950e+03    7.04515e+04    2.29172e+05   -1.43626e+04   -1.77825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.96442e+03   -1.44705e+06    2.87846e+05   -1.15920e+06   -1.14412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10515e+02   -2.12754e+02   -5.50198e+01    4.02221e-06

           Step           Time
        2855000     5710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.66165e+03    1.57452e+04    1.06350e+04    9.83889e+02   -2.64752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64060e+03    7.08608e+04    2.33734e+05   -1.43683e+04   -1.78376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01807e+04   -1.44734e+06    2.89398e+05   -1.15794e+06   -1.14406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12189e+02   -2.12923e+02    2.12168e+02    4.04912e-06

           Step           Time
        2860000     5720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.79604e+03    1.59950e+04    1.06230e+04    9.52215e+02   -2.75194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45491e+03    7.04722e+04    2.33194e+05   -1.43660e+04   -1.78344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01926e+04   -1.44787e+06    2.88369e+05   -1.15950e+06   -1.14401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11079e+02   -2.12854e+02    1.01998e+02    4.07213e-06

           Step           Time
        2865000     5730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.92073e+03    1.59491e+04    1.05163e+04    9.54431e+02   -2.60896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49646e+03    7.08932e+04    2.28479e+05   -1.43587e+04   -1.77871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02866e+04   -1.44718e+06    2.90041e+05   -1.15714e+06   -1.14402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12883e+02   -2.12638e+02   -1.69030e+02    4.04040e-06

           Step           Time
        2870000     5740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.89667e+03    1.58899e+04    1.05335e+04    9.19423e+02   -2.56931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55506e+03    7.09525e+04    2.33625e+05   -1.44155e+04   -1.78524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01684e+04   -1.44868e+06    2.90259e+05   -1.15842e+06   -1.14397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13118e+02   -2.14321e+02    2.08999e+02    4.07210e-06

           Step           Time
        2875000     5750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.61904e+03    1.57072e+04    1.05454e+04    1.01742e+03   -2.54798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42991e+03    7.07024e+04    2.31978e+05   -1.43634e+04   -1.78315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01262e+04   -1.44894e+06    2.90274e+05   -1.15866e+06   -1.14401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13134e+02   -2.12779e+02   -2.50603e+01    3.80206e-06

           Step           Time
        2880000     5760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.69351e+03    1.59239e+04    1.04520e+04    9.73632e+02   -2.51545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58804e+03    7.07185e+04    2.31709e+05   -1.43814e+04   -1.78262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.95747e+03   -1.44850e+06    2.88850e+05   -1.15965e+06   -1.14395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11597e+02   -2.13311e+02    7.53277e+01    3.96334e-06

           Step           Time
        2885000     5770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.86241e+03    1.55849e+04    1.04093e+04    8.75308e+02   -2.56387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.32499e+03    7.09805e+04    2.32243e+05   -1.43419e+04   -1.78220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02441e+04   -1.44759e+06    2.88360e+05   -1.15923e+06   -1.14394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11069e+02   -2.12142e+02    3.30800e+01    3.85460e-06

           Step           Time
        2890000     5780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.00661e+03    1.54511e+04    1.07713e+04    1.02696e+03   -2.63082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52209e+03    7.07171e+04    2.30610e+05   -1.43387e+04   -1.78191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01592e+04   -1.44862e+06    2.89701e+05   -1.15892e+06   -1.14397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12516e+02   -2.12047e+02   -1.70479e+01    3.95239e-06

           Step           Time
        2895000     5790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.83687e+03    1.55984e+04    1.05269e+04    9.59956e+02   -2.62625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53007e+03    7.06210e+04    2.31208e+05   -1.44075e+04   -1.78389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00553e+04   -1.45059e+06    2.88904e+05   -1.16169e+06   -1.14393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11656e+02   -2.14085e+02    3.74333e+01    3.89054e-06

           Step           Time
        2900000     5800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.87285e+03    1.56042e+04    1.05921e+04    1.05342e+03   -2.58537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50037e+03    7.05001e+04    2.34442e+05   -1.43597e+04   -1.78588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.91698e+03   -1.44934e+06    2.88538e+05   -1.16080e+06   -1.14387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11261e+02   -2.12667e+02    8.81315e+01    4.06749e-06

           Step           Time
        2905000     5810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.00765e+03    1.57227e+04    1.05031e+04    9.92023e+02   -2.63549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43742e+03    7.07106e+04    2.32841e+05   -1.43428e+04   -1.78454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00600e+04   -1.44924e+06    2.89497e+05   -1.15974e+06   -1.14386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12296e+02   -2.12168e+02    2.14748e+01    4.04418e-06

           Step           Time
        2910000     5820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.08192e+03    1.57722e+04    1.04630e+04    9.15173e+02   -2.61182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49959e+03    7.06153e+04    2.32037e+05   -1.43879e+04   -1.78158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01832e+04   -1.44701e+06    2.89525e+05   -1.15749e+06   -1.14385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12326e+02   -2.13503e+02    1.05589e+02    3.99697e-06

           Step           Time
        2915000     5830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.78917e+03    1.62685e+04    1.05388e+04    8.87612e+02   -2.55016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51259e+03    7.03168e+04    2.30491e+05   -1.43713e+04   -1.78183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.92419e+03   -1.44903e+06    2.90297e+05   -1.15873e+06   -1.14383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13159e+02   -2.13012e+02    1.28558e+01    4.09133e-06

           Step           Time
        2920000     5840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.97348e+03    1.58503e+04    1.04523e+04    1.00648e+03   -2.66137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.40072e+03    7.02405e+04    2.32706e+05   -1.43848e+04   -1.78395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01264e+04   -1.44924e+06    2.89808e+05   -1.15943e+06   -1.14380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12631e+02   -2.13411e+02    5.14949e+01    3.87336e-06

           Step           Time
        2925000     5850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91141e+03    1.55881e+04    1.05787e+04    1.03771e+03   -2.58338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41445e+03    7.07769e+04    2.30479e+05   -1.43352e+04   -1.78109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00803e+04   -1.44814e+06    2.88605e+05   -1.15954e+06   -1.14380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11334e+02   -2.11945e+02   -1.70980e+01    4.02361e-06

           Step           Time
        2930000     5860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.94619e+03    1.57950e+04    1.05548e+04    9.38734e+02   -2.56954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55501e+03    7.06074e+04    2.30045e+05   -1.43846e+04   -1.78095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01256e+04   -1.44834e+06    2.91517e+05   -1.15682e+06   -1.14378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14474e+02   -2.13404e+02    3.36283e+01    4.02689e-06

           Step           Time
        2935000     5870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.80825e+03    1.58067e+04    1.06436e+04    9.60117e+02   -2.51216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51487e+03    7.07692e+04    2.31436e+05   -1.43703e+04   -1.78215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00335e+04   -1.44806e+06    2.89611e+05   -1.15845e+06   -1.14375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12419e+02   -2.12982e+02    1.12460e+01    4.05727e-06

           Step           Time
        2940000     5880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.85249e+03    1.57818e+04    1.06719e+04    9.50473e+02   -2.72223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36000e+03    7.08842e+04    2.29724e+05   -1.43645e+04   -1.78242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.96671e+03   -1.45032e+06    2.89909e+05   -1.16041e+06   -1.14373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12740e+02   -2.12811e+02   -1.65212e+02    4.12141e-06

           Step           Time
        2945000     5890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.98523e+03    1.57824e+04    1.05094e+04    9.39124e+02   -2.52120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53366e+03    7.13844e+04    2.29433e+05   -1.43823e+04   -1.77959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.91695e+03   -1.44701e+06    2.90067e+05   -1.15694e+06   -1.14369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12910e+02   -2.13337e+02   -3.82546e+01    3.96541e-06

           Step           Time
        2950000     5900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.94968e+03    1.55909e+04    1.05189e+04    9.76175e+02   -2.69800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50833e+03    7.09384e+04    2.31575e+05   -1.43727e+04   -1.78329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.90389e+03   -1.44940e+06    2.89305e+05   -1.16010e+06   -1.14368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12089e+02   -2.13054e+02   -1.02226e+01    3.99236e-06

           Step           Time
        2955000     5910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.07500e+03    1.54243e+04    1.05204e+04    9.32212e+02   -2.75691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52859e+03    7.03947e+04    2.30606e+05   -1.43353e+04   -1.78106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01784e+04   -1.44850e+06    2.89726e+05   -1.15877e+06   -1.14368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12543e+02   -2.11948e+02   -5.47526e+01    3.91640e-06

           Step           Time
        2960000     5920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91889e+03    1.59740e+04    1.05209e+04    1.02914e+03   -2.75410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46442e+03    7.05465e+04    2.32414e+05   -1.43592e+04   -1.78568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00506e+04   -1.45087e+06    2.91362e+05   -1.15951e+06   -1.14360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14308e+02   -2.12654e+02    2.28634e+01    4.06573e-06

           Step           Time
        2965000     5930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.64227e+03    1.56668e+04    1.06013e+04    9.52369e+02   -2.71444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55483e+03    7.07483e+04    2.29670e+05   -1.43731e+04   -1.78247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.90139e+03   -1.45082e+06    2.89325e+05   -1.16149e+06   -1.14361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12111e+02   -2.13064e+02   -6.69049e+00    4.05112e-06

           Step           Time
        2970000     5940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.78845e+03    1.58964e+04    1.03692e+04    9.30079e+02   -2.69676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44878e+03    7.09925e+04    2.28697e+05   -1.43838e+04   -1.78061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.92388e+03   -1.44964e+06    2.89214e+05   -1.16043e+06   -1.14359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11990e+02   -2.13380e+02   -1.39549e+02    3.77290e-06

           Step           Time
        2975000     5950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.77707e+03    1.56324e+04    1.05117e+04    9.99857e+02   -2.67496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44736e+03    7.05390e+04    2.32399e+05   -1.43901e+04   -1.78474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.99610e+03   -1.45050e+06    2.89222e+05   -1.16128e+06   -1.14357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11999e+02   -2.13567e+02    8.11396e+01    3.90335e-06

           Step           Time
        2980000     5960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.61501e+03    1.55650e+04    1.06213e+04    1.03336e+03   -2.70156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48002e+03    7.08577e+04    2.31044e+05   -1.43655e+04   -1.78152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.89927e+03   -1.44847e+06    2.88786e+05   -1.15969e+06   -1.14357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11529e+02   -2.12841e+02   -2.47859e+01    3.91368e-06

           Step           Time
        2985000     5970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.84081e+03    1.58878e+04    1.05439e+04    1.01966e+03   -2.70206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48140e+03    7.10621e+04    2.31718e+05   -1.43741e+04   -1.78228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01622e+04   -1.44764e+06    2.90071e+05   -1.15757e+06   -1.14352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12915e+02   -2.13093e+02    2.23766e+01    3.97515e-06

           Step           Time
        2990000     5980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.79479e+03    1.56550e+04    1.05993e+04    9.64043e+02   -2.62511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59271e+03    7.08331e+04    2.33626e+05   -1.43720e+04   -1.78667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00574e+04   -1.45054e+06    2.89490e+05   -1.16105e+06   -1.14351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12288e+02   -2.13033e+02    1.41970e+02    3.96685e-06

           Step           Time
        2995000     5990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.74402e+03    1.58588e+04    1.05089e+04    9.50235e+02   -2.60368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52986e+03    7.08584e+04    2.29945e+05   -1.43439e+04   -1.78245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01227e+04   -1.44988e+06    2.88853e+05   -1.16103e+06   -1.14348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11601e+02   -2.12200e+02   -8.01982e+01    3.83486e-06

           Step           Time
        3000000     6000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.89240e+03    1.56800e+04    1.05370e+04    9.93011e+02   -2.69400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58480e+03    7.07811e+04    2.32187e+05   -1.43562e+04   -1.78458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00148e+04   -1.44996e+06    2.89513e+05   -1.16045e+06   -1.14346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12313e+02   -2.12564e+02    6.39248e+01    3.93788e-06

           Step           Time
        3005000     6010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.98528e+03    1.60833e+04    1.05829e+04    9.28548e+02   -2.68623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49046e+03    7.06543e+04    2.28464e+05   -1.43299e+04   -1.77801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.85634e+03   -1.44699e+06    2.88674e+05   -1.15831e+06   -1.14339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11408e+02   -2.11788e+02   -1.05942e+02    3.94892e-06

           Step           Time
        3010000     6020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.83987e+03    1.56414e+04    1.06608e+04    9.45296e+02   -2.70745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49802e+03    7.09972e+04    2.30985e+05   -1.43496e+04   -1.78191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01234e+04   -1.44828e+06    2.89508e+05   -1.15877e+06   -1.14341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12308e+02   -2.12369e+02   -2.33730e+01    3.98387e-06

           Step           Time
        3015000     6030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.75248e+03    1.57270e+04    1.04578e+04    9.80565e+02   -2.65783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.43288e+03    7.07684e+04    2.32356e+05   -1.43471e+04   -1.78451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00428e+04   -1.45000e+06    2.90335e+05   -1.15966e+06   -1.14340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13199e+02   -2.12297e+02    5.04329e+01    3.95486e-06

           Step           Time
        3020000     6040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.96933e+03    1.55018e+04    1.06678e+04    9.24749e+02   -2.71761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38059e+03    7.04988e+04    2.32976e+05   -1.43779e+04   -1.78512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.91547e+03   -1.45038e+06    2.87339e+05   -1.16304e+06   -1.14333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09967e+02   -2.13206e+02    7.17764e+01    3.87429e-06

           Step           Time
        3025000     6050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.84325e+03    1.58699e+04    1.06068e+04    8.31828e+02   -2.56873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36702e+03    7.03143e+04    2.30506e+05   -1.43897e+04   -1.78204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00653e+04   -1.44960e+06    2.88566e+05   -1.16103e+06   -1.14330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11292e+02   -2.13556e+02    1.73242e+00    3.96906e-06

           Step           Time
        3030000     6060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.75145e+03    1.55059e+04    1.07999e+04    9.51811e+02   -2.70596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63767e+03    7.06895e+04    2.31309e+05   -1.43935e+04   -1.78461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.90662e+03   -1.45116e+06    2.89398e+05   -1.16176e+06   -1.14330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12189e+02   -2.13670e+02    1.95310e+01    3.91623e-06

           Step           Time
        3035000     6070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.72006e+03    1.56352e+04    1.05341e+04    9.89859e+02   -2.57662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53664e+03    7.06050e+04    2.31225e+05   -1.43786e+04   -1.78211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01573e+04   -1.44867e+06    2.89443e+05   -1.15922e+06   -1.14326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12237e+02   -2.13229e+02   -1.00243e+01    4.06190e-06

           Step           Time
        3040000     6080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.85295e+03    1.57746e+04    1.05440e+04    9.21961e+02   -2.65101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55002e+03    7.09506e+04    2.29377e+05   -1.43420e+04   -1.77902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00748e+04   -1.44697e+06    2.90120e+05   -1.15685e+06   -1.14320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12968e+02   -2.12146e+02   -3.84439e+01    4.04100e-06

           Step           Time
        3045000     6090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.85391e+03    1.57658e+04    1.05438e+04    9.03940e+02   -2.67148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39211e+03    7.07231e+04    2.29190e+05   -1.43502e+04   -1.77782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.99996e+03   -1.44647e+06    2.89026e+05   -1.15745e+06   -1.14320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11787e+02   -2.12387e+02   -1.21176e+02    4.02024e-06

           Step           Time
        3050000     6100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.74348e+03    1.57270e+04    1.04924e+04    9.40863e+02   -2.66588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57869e+03    7.06212e+04    2.31046e+05   -1.43907e+04   -1.78428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00422e+04   -1.45115e+06    2.88242e+05   -1.16290e+06   -1.14315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10942e+02   -2.13586e+02    2.15625e+01    3.95829e-06

           Step           Time
        3055000     6110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.78307e+03    1.63796e+04    1.04838e+04    9.22501e+02   -2.75075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49308e+03    7.03712e+04    2.32245e+05   -1.43626e+04   -1.78298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02296e+04   -1.44819e+06    2.89161e+05   -1.15903e+06   -1.14306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11933e+02   -2.12753e+02    4.66134e+01    3.99875e-06

           Step           Time
        3060000     6120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.02173e+03    1.58444e+04    1.05253e+04    9.18109e+02   -2.68211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48971e+03    7.04142e+04    2.30008e+05   -1.43204e+04   -1.77962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01102e+04   -1.44729e+06    2.89139e+05   -1.15816e+06   -1.14303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11909e+02   -2.11506e+02   -5.49716e+01    3.95638e-06

           Step           Time
        3065000     6130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.92320e+03    1.54323e+04    1.06511e+04    1.01983e+03   -2.65904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56902e+03    7.02536e+04    2.30981e+05   -1.43724e+04   -1.78213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01041e+04   -1.44923e+06    2.89313e+05   -1.15992e+06   -1.14305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12097e+02   -2.13044e+02   -1.94521e+00    3.99616e-06

           Step           Time
        3070000     6140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.80758e+03    1.58086e+04    1.04905e+04    1.04716e+03   -2.58616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50192e+03    7.03363e+04    2.30430e+05   -1.43443e+04   -1.78224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00243e+04   -1.44972e+06    2.90368e+05   -1.15936e+06   -1.14303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13235e+02   -2.12213e+02   -6.77696e+01    4.14983e-06

           Step           Time
        3075000     6150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.99966e+03    1.57202e+04    1.06396e+04    8.84132e+02   -2.63808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48167e+03    7.05086e+04    2.31780e+05   -1.43851e+04   -1.78359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.98565e+03   -1.44961e+06    2.90018e+05   -1.15959e+06   -1.14301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12858e+02   -2.13420e+02   -3.34586e+01    4.06610e-06

           Step           Time
        3080000     6160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.92366e+03    1.57789e+04    1.05181e+04    1.02365e+03   -2.72021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48547e+03    7.04612e+04    2.32146e+05   -1.43990e+04   -1.78382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00603e+04   -1.44954e+06    2.88392e+05   -1.16115e+06   -1.14295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11104e+02   -2.13833e+02    1.06667e+02    3.94655e-06

           Step           Time
        3085000     6170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.99310e+03    1.60440e+04    1.05079e+04    9.23580e+02   -2.64038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46585e+03    7.02854e+04    2.28821e+05   -1.43592e+04   -1.77769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01282e+04   -1.44652e+06    2.87531e+05   -1.15899e+06   -1.14286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10175e+02   -2.12653e+02    2.19794e+01    3.95550e-06

Writing checkpoint, step 3087200 at Mon Apr 15 15:58:51 2024


           Step           Time
        3090000     6180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.81626e+03    1.54792e+04    1.06362e+04    9.12670e+02   -2.68294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46115e+03    7.07668e+04    2.31655e+05   -1.43918e+04   -1.78233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00320e+04   -1.44865e+06    2.89886e+05   -1.15876e+06   -1.14291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12716e+02   -2.13619e+02    5.64269e+01    4.07505e-06

           Step           Time
        3095000     6190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.81459e+03    1.57690e+04    1.04612e+04    1.02314e+03   -2.64857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49351e+03    7.06672e+04    2.30669e+05   -1.43418e+04   -1.78170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00067e+04   -1.44879e+06    2.89190e+05   -1.15960e+06   -1.14290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11965e+02   -2.12139e+02   -5.80480e+01    4.01343e-06

           Step           Time
        3100000     6200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.79915e+03    1.56849e+04    1.07022e+04    9.99408e+02   -2.66413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46800e+03    7.11623e+04    2.31027e+05   -1.43390e+04   -1.78142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01231e+04   -1.44746e+06    2.89021e+05   -1.15844e+06   -1.14283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11783e+02   -2.12056e+02   -7.12421e+01    3.97062e-06

           Step           Time
        3105000     6210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.75669e+03    1.60817e+04    1.05663e+04    9.82764e+02   -2.67891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48992e+03    7.10641e+04    2.31436e+05   -1.43766e+04   -1.78346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00363e+04   -1.44910e+06    2.90325e+05   -1.15878e+06   -1.14280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13190e+02   -2.13169e+02    4.05487e+01    4.15185e-06

           Step           Time
        3110000     6220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.08776e+03    1.57897e+04    1.05740e+04    9.35248e+02   -2.65972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44468e+03    7.12588e+04    2.29880e+05   -1.43400e+04   -1.78113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01553e+04   -1.44801e+06    2.90619e+05   -1.15739e+06   -1.14276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13506e+02   -2.12085e+02   -1.28898e+02    3.98351e-06

           Step           Time
        3115000     6230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88630e+03    1.56209e+04    1.04640e+04    9.82293e+02   -2.65239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37081e+03    7.07828e+04    2.31499e+05   -1.44245e+04   -1.78460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.94807e+03   -1.45112e+06    2.87557e+05   -1.16357e+06   -1.14273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10203e+02   -2.14589e+02   -6.17522e+00    3.85473e-06

           Step           Time
        3120000     6240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.67866e+03    1.57469e+04    1.03440e+04    9.07065e+02   -2.65947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46692e+03    7.12623e+04    2.30341e+05   -1.43637e+04   -1.78295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00399e+04   -1.45019e+06    2.89693e+05   -1.16050e+06   -1.14272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12508e+02   -2.12787e+02   -2.82876e+01    4.04138e-06

           Step           Time
        3125000     6250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.68614e+03    1.56297e+04    1.03227e+04    1.00330e+03   -2.61953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51018e+03    7.09341e+04    2.33673e+05   -1.44089e+04   -1.78697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.88253e+03   -1.45136e+06    2.88234e+05   -1.16313e+06   -1.14270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10933e+02   -2.14126e+02    1.49645e+02    4.06152e-06

           Step           Time
        3130000     6260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.70289e+03    1.53109e+04    1.06211e+04    9.70730e+02   -2.74880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48758e+03    7.14028e+04    2.32813e+05   -1.43942e+04   -1.78465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01892e+04   -1.44930e+06    2.88683e+05   -1.16061e+06   -1.14266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11418e+02   -2.13689e+02    1.33415e+02    3.96823e-06

           Step           Time
        3135000     6270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.89008e+03    1.55040e+04    1.03387e+04    8.68916e+02   -2.60002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37260e+03    7.07680e+04    2.30989e+05   -1.43470e+04   -1.78309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01466e+04   -1.45016e+06    2.88518e+05   -1.16164e+06   -1.14263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11240e+02   -2.12294e+02   -8.14829e+01    3.96681e-06

           Step           Time
        3140000     6280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88095e+03    1.56474e+04    1.05509e+04    1.00217e+03   -2.60076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56054e+03    7.08766e+04    2.33516e+05   -1.43638e+04   -1.78414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.98749e+03   -1.44809e+06    2.89845e+05   -1.15824e+06   -1.14260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12671e+02   -2.12789e+02    2.23687e+02    4.06019e-06

           Step           Time
        3145000     6290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.02155e+03    1.60229e+04    1.04572e+04    9.31733e+02   -2.70388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49174e+03    7.09986e+04    2.31587e+05   -1.43713e+04   -1.78422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.97007e+03   -1.44982e+06    2.88934e+05   -1.16088e+06   -1.14255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11688e+02   -2.13013e+02   -3.40154e+01    4.06218e-06

           Step           Time
        3150000     6300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.82152e+03    1.58083e+04    1.07567e+04    9.37375e+02   -2.57591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.60708e+03    7.06095e+04    2.33419e+05   -1.43672e+04   -1.78545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.98943e+03   -1.44944e+06    2.91005e+05   -1.15844e+06   -1.14256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13922e+02   -2.12889e+02    2.07689e+02    3.98486e-06

           Step           Time
        3155000     6310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.82858e+03    1.57409e+04    1.04430e+04    9.07465e+02   -2.57806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54738e+03    7.07994e+04    2.31992e+05   -1.43597e+04   -1.78240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.91363e+03   -1.44816e+06    2.89556e+05   -1.15861e+06   -1.14254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12360e+02   -2.12669e+02    4.73026e+01    3.96747e-06

           Step           Time
        3160000     6320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.73932e+03    1.58793e+04    1.07618e+04    9.68266e+02   -2.69671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50394e+03    7.09661e+04    2.28229e+05   -1.43441e+04   -1.77823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02343e+04   -1.44699e+06    2.88023e+05   -1.15897e+06   -1.14246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10706e+02   -2.12206e+02   -1.73987e+02    3.98824e-06

           Step           Time
        3165000     6330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91990e+03    1.54511e+04    1.05716e+04    9.71045e+02   -2.55386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52936e+03    7.09811e+04    2.32071e+05   -1.43688e+04   -1.78529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02254e+04   -1.45049e+06    2.86559e+05   -1.16393e+06   -1.14242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09126e+02   -2.12939e+02   -2.57506e+00    3.89314e-06

           Step           Time
        3170000     6340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.53673e+03    1.56515e+04    1.04728e+04    9.69469e+02   -2.60935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58008e+03    7.13175e+04    2.29466e+05   -1.43889e+04   -1.78173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00141e+04   -1.44972e+06    2.87988e+05   -1.16173e+06   -1.14243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10668e+02   -2.13534e+02   -2.42279e+00    4.09566e-06

           Step           Time
        3175000     6350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.90485e+03    1.58009e+04    1.05731e+04    9.03928e+02   -2.67434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.48032e+03    7.10013e+04    2.28057e+05   -1.43463e+04   -1.77950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00374e+04   -1.44876e+06    2.89969e+05   -1.15879e+06   -1.14244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12805e+02   -2.12272e+02   -2.13130e+02    4.12980e-06

           Step           Time
        3180000     6360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.76993e+03    1.56298e+04    1.04400e+04    8.95701e+02   -2.55203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50557e+03    7.03811e+04    2.32148e+05   -1.43379e+04   -1.78440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01422e+04   -1.45038e+06    2.86777e+05   -1.16360e+06   -1.14235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09362e+02   -2.12025e+02    9.80666e+00    4.00020e-06

           Step           Time
        3185000     6370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.93698e+03    1.59082e+04    1.03305e+04    9.25313e+02   -2.62377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42277e+03    7.06436e+04    2.30426e+05   -1.43757e+04   -1.77990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.98411e+03   -1.44732e+06    2.90939e+05   -1.15639e+06   -1.14238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13851e+02   -2.13142e+02    1.85604e+01    4.09140e-06

           Step           Time
        3190000     6380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.65026e+03    1.55882e+04    1.05017e+04    9.13287e+02   -2.53454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.61461e+03    7.10722e+04    2.30681e+05   -1.43761e+04   -1.78202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.96331e+03   -1.44895e+06    2.89655e+05   -1.15929e+06   -1.14236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12467e+02   -2.13155e+02    3.96806e+01    3.97401e-06

Writing checkpoint, step 3190100 at Mon Apr 15 16:13:47 2024


           Step           Time
        3195000     6390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.93505e+03    1.60067e+04    1.03899e+04    9.45847e+02   -2.50930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.36553e+03    7.06030e+04    2.32109e+05   -1.43790e+04   -1.78289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00438e+04   -1.44838e+06    2.89513e+05   -1.15887e+06   -1.14232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12313e+02   -2.13240e+02    7.71904e+00    4.01046e-06

           Step           Time
        3200000     6400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.82549e+03    1.58550e+04    1.04889e+04    9.62301e+02   -2.66226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54808e+03    7.10066e+04    2.30937e+05   -1.43795e+04   -1.78252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02352e+04   -1.44871e+06    2.89864e+05   -1.15884e+06   -1.14229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12692e+02   -2.13255e+02   -5.68306e+00    4.10710e-06

           Step           Time
        3205000     6410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.87105e+03    1.54905e+04    1.05548e+04    1.04857e+03   -2.69783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59734e+03    7.06061e+04    2.29547e+05   -1.43461e+04   -1.78014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.99892e+03   -1.44847e+06    2.89554e+05   -1.15891e+06   -1.14227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12357e+02   -2.12267e+02   -5.46005e+01    4.10704e-06

           Step           Time
        3210000     6420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.77328e+03    1.60713e+04    1.06067e+04    9.66213e+02   -2.58651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.38075e+03    7.00921e+04    2.28561e+05   -1.43706e+04   -1.77778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.96547e+03   -1.44732e+06    2.90025e+05   -1.15730e+06   -1.14225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.12990e+02   -1.04348e+02    4.05104e-06

           Step           Time
        3215000     6430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.85823e+03    1.56106e+04    1.04776e+04    8.85596e+02   -2.66330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52729e+03    7.08261e+04    2.33233e+05   -1.44171e+04   -1.78505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00464e+04   -1.44967e+06    2.88233e+05   -1.16144e+06   -1.14222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10933e+02   -2.14370e+02    1.14492e+02    3.97522e-06

           Step           Time
        3220000     6440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.79488e+03    1.56295e+04    1.05751e+04    9.78162e+02   -2.76858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53448e+03    7.12889e+04    2.32679e+05   -1.43695e+04   -1.78450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00966e+04   -1.44906e+06    2.90539e+05   -1.15852e+06   -1.14216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13420e+02   -2.12958e+02    1.18057e+02    4.15357e-06

           Step           Time
        3225000     6450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.91206e+03    1.53661e+04    1.05579e+04    9.68586e+02   -2.72186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46803e+03    7.09814e+04    2.32417e+05   -1.43668e+04   -1.78544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.96540e+03   -1.45089e+06    2.90278e+05   -1.16062e+06   -1.14218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13139e+02   -2.12878e+02    4.80826e+01    4.12189e-06

           Step           Time
        3230000     6460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.77558e+03    1.55148e+04    1.04142e+04    9.80630e+02   -2.64256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44945e+03    7.07948e+04    2.32816e+05   -1.43814e+04   -1.78653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00589e+04   -1.45175e+06    2.88439e+05   -1.16331e+06   -1.14210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11155e+02   -2.13310e+02    1.26957e+02    4.02284e-06

           Step           Time
        3235000     6470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.04376e+03    1.61713e+04    1.07151e+04    9.59579e+02   -2.67597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.37256e+03    7.04092e+04    2.30019e+05   -1.43786e+04   -1.77876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.92633e+03   -1.44620e+06    2.88697e+05   -1.15750e+06   -1.14205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11433e+02   -2.13227e+02   -8.74407e+01    4.06647e-06

           Step           Time
        3240000     6480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.60718e+03    1.57443e+04    1.03573e+04    9.48777e+02   -2.62771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.50716e+03    7.05092e+04    2.29514e+05   -1.43939e+04   -1.78100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00908e+04   -1.44974e+06    2.87771e+05   -1.16197e+06   -1.14209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10434e+02   -2.13682e+02   -2.97259e+01    4.14102e-06

           Step           Time
        3245000     6490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.01311e+03    1.58732e+04    1.07455e+04    9.96756e+02   -2.65690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49270e+03    7.07748e+04    2.28741e+05   -1.43294e+04   -1.77971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02862e+04   -1.44777e+06    2.88038e+05   -1.15974e+06   -1.14200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10722e+02   -2.11772e+02   -1.50146e+02    4.06577e-06

           Step           Time
        3250000     6500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.78083e+03    1.56899e+04    1.04691e+04    9.72450e+02   -2.65600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.42251e+03    7.05477e+04    2.32664e+05   -1.43501e+04   -1.78282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01295e+04   -1.44815e+06    2.87472e+05   -1.16068e+06   -1.14197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10111e+02   -2.12383e+02    6.40222e+01    3.93426e-06

           Step           Time
        3255000     6510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.71724e+03    1.56239e+04    1.06684e+04    9.86635e+02   -2.73979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.54833e+03    7.11074e+04    2.30753e+05   -1.43738e+04   -1.78078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01441e+04   -1.44735e+06    2.87469e+05   -1.15988e+06   -1.14194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10108e+02   -2.13085e+02    1.77087e+01    4.01842e-06

           Step           Time
        3260000     6520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.81431e+03    1.58292e+04    1.07116e+04    1.00222e+03   -2.66818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.51754e+03    7.07680e+04    2.31301e+05   -1.43288e+04   -1.78219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00392e+04   -1.44821e+06    2.90528e+05   -1.15768e+06   -1.14191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13408e+02   -2.11755e+02   -5.93730e+01    3.98299e-06

           Step           Time
        3265000     6530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.03257e+03    1.59474e+04    1.06174e+04    9.80436e+02   -2.66132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.58370e+03    7.07300e+04    2.31814e+05   -1.43911e+04   -1.78474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00106e+04   -1.45007e+06    2.89964e+05   -1.16011e+06   -1.14185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12800e+02   -2.13599e+02    8.77421e+01    4.05644e-06

           Step           Time
        3270000     6540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.89057e+03    1.58317e+04    1.06150e+04    1.06991e+03   -2.62726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45120e+03    7.00054e+04    2.30440e+05   -1.43489e+04   -1.77974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01642e+04   -1.44725e+06    2.88650e+05   -1.15860e+06   -1.14180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11382e+02   -2.12349e+02   -2.29920e+01    3.90724e-06

           Step           Time
        3275000     6550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.85960e+03    1.54731e+04    1.07353e+04    9.45757e+02   -2.68039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.46188e+03    7.05948e+04    2.30784e+05   -1.43639e+04   -1.78203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01823e+04   -1.44904e+06    2.87571e+05   -1.16147e+06   -1.14178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10218e+02   -2.12793e+02   -4.18153e+01    4.20204e-06

           Step           Time
        3280000     6560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88928e+03    1.58631e+04    1.04437e+04    9.44421e+02   -2.63898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.59807e+03    7.05113e+04    2.31883e+05   -1.43682e+04   -1.78151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01311e+04   -1.44725e+06    2.88536e+05   -1.15871e+06   -1.14173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11259e+02   -2.12920e+02    9.16796e+01    4.04185e-06

           Step           Time
        3285000     6570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.85114e+03    1.56841e+04    1.05595e+04    1.05472e+03   -2.64958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52401e+03    7.10934e+04    2.31594e+05   -1.43603e+04   -1.78250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01039e+04   -1.44804e+06    2.89774e+05   -1.15827e+06   -1.14176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12595e+02   -2.12686e+02    5.87782e+01    4.29420e-06

           Step           Time
        3290000     6580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.75441e+03    1.60168e+04    1.05939e+04    1.05494e+03   -2.63220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.41183e+03    7.06728e+04    2.28192e+05   -1.43477e+04   -1.77776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00495e+04   -1.44699e+06    2.89064e+05   -1.15793e+06   -1.14174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11829e+02   -2.12314e+02   -1.85452e+02    4.08436e-06

           Step           Time
        3295000     6590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.71403e+03    1.56448e+04    1.06735e+04    9.52937e+02   -2.67650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.45639e+03    7.03922e+04    2.30428e+05   -1.43853e+04   -1.78098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00212e+04   -1.44876e+06    2.89599e+05   -1.15916e+06   -1.14175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12406e+02   -2.13427e+02   -1.97571e+01    4.04531e-06

           Step           Time
        3300000     6600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.72481e+03    1.57574e+04    1.05398e+04    8.89353e+02   -2.62359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44896e+03    7.03891e+04    2.32069e+05   -1.43468e+04   -1.78409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.84785e+03   -1.45039e+06    2.88338e+05   -1.16205e+06   -1.14171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11045e+02   -2.12287e+02    6.66185e+00    3.96066e-06

           Step           Time
        3305000     6610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.97790e+03    1.56583e+04    1.05398e+04    9.70287e+02   -2.62196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.47786e+03    7.05267e+04    2.31565e+05   -1.43489e+04   -1.78122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00398e+04   -1.44744e+06    2.88811e+05   -1.15863e+06   -1.14166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11556e+02   -2.12349e+02    7.74983e+01    3.94914e-06

           Step           Time
        3310000     6620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.75078e+03    1.55150e+04    1.03906e+04    8.78542e+02   -2.59027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49493e+03    7.06098e+04    2.31046e+05   -1.43567e+04   -1.78404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01816e+04   -1.45112e+06    2.88981e+05   -1.16214e+06   -1.14169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11740e+02   -2.12580e+02    1.31479e+01    3.92691e-06

           Step           Time
        3315000     6630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.94741e+03    1.57051e+04    1.06182e+04    9.66903e+02   -2.61273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.53367e+03    7.06563e+04    2.32975e+05   -1.43633e+04   -1.78572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00655e+04   -1.45023e+06    2.89038e+05   -1.16119e+06   -1.14162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11801e+02   -2.12775e+02    3.12677e+00    4.03349e-06

           Step           Time
        3320000     6640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88320e+03    1.55259e+04    1.05158e+04    8.53520e+02   -2.61234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.39909e+03    7.05356e+04    2.31197e+05   -1.43609e+04   -1.78528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.94391e+03   -1.45240e+06    2.89807e+05   -1.16259e+06   -1.14167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12630e+02   -2.12702e+02   -7.59206e+01    4.17933e-06

           Step           Time
        3325000     6650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.72161e+03    1.57229e+04    1.06724e+04    9.10818e+02   -2.62994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64686e+03    7.04130e+04    2.31007e+05   -1.43695e+04   -1.78228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.02100e+04   -1.44898e+06    2.87340e+05   -1.16164e+06   -1.14157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09969e+02   -2.12959e+02    2.10205e-01    3.97955e-06

           Step           Time
        3330000     6660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.94614e+03    1.56441e+04    1.06726e+04    9.81393e+02   -2.60974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57817e+03    7.02465e+04    2.32341e+05   -1.43896e+04   -1.78446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.96630e+03   -1.45008e+06    2.89335e+05   -1.16075e+06   -1.14156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12121e+02   -2.13553e+02    3.58135e+01    4.00583e-06

           Step           Time
        3335000     6670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.69208e+03    1.55314e+04    1.06557e+04    9.74063e+02   -2.56232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.64646e+03    7.05376e+04    2.30818e+05   -1.43572e+04   -1.78009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01526e+04   -1.44700e+06    2.89634e+05   -1.15737e+06   -1.14154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12444e+02   -2.12595e+02    9.40273e+01    4.13403e-06

           Step           Time
        3340000     6680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.95602e+03    1.56850e+04    1.06165e+04    9.51841e+02   -2.67870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.57765e+03    7.07550e+04    2.31791e+05   -1.43496e+04   -1.78032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00276e+04   -1.44598e+06    2.89708e+05   -1.15628e+06   -1.14153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12524e+02   -2.12370e+02    8.33902e+01    4.35612e-06

           Step           Time
        3345000     6690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.77350e+03    1.58290e+04    1.06171e+04    9.91813e+02   -2.57839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.52036e+03    7.06289e+04    2.30914e+05   -1.43761e+04   -1.78265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00877e+04   -1.44924e+06    2.88863e+05   -1.16038e+06   -1.14146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11612e+02   -2.13154e+02   -1.03242e+01    3.87953e-06

           Step           Time
        3350000     6700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.04290e+03    1.57894e+04    1.04968e+04    9.05057e+02   -2.56512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.56340e+03    7.03738e+04    2.29707e+05   -1.43547e+04   -1.77851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00612e+04   -1.44649e+06    2.88036e+05   -1.15845e+06   -1.14144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10720e+02   -2.12522e+02   -5.66459e+01    4.10938e-06

           Step           Time
        3355000     6710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.83967e+03    1.59466e+04    1.07688e+04    9.31267e+02   -2.63379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.30808e+03    7.01775e+04    2.28703e+05   -1.43790e+04   -1.77776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01298e+04   -1.44697e+06    2.88054e+05   -1.15892e+06   -1.14142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10739e+02   -2.13238e+02   -1.47561e+02    4.02532e-06

           Step           Time
        3360000     6720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.88437e+03    1.58438e+04    1.04051e+04    9.86285e+02   -2.50148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.44817e+03    7.04983e+04    2.30963e+05   -1.43582e+04   -1.78026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01225e+04   -1.44697e+06    2.91449e+05   -1.15552e+06   -1.14141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14401e+02   -2.12624e+02    7.44949e+01    4.08833e-06

           Step           Time
        3365000     6730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.85822e+03    1.56211e+04    1.04923e+04    9.24781e+02   -2.62927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.55741e+03    7.05133e+04    2.32813e+05   -1.43638e+04   -1.78473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.01431e+04   -1.44980e+06    2.89065e+05   -1.16074e+06   -1.14133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11830e+02   -2.12789e+02    3.06135e+01    4.06388e-06



Received the INT signal, stopping within 100 steps

           Step           Time
        3365800     6731.60000

Writing checkpoint, step 3365800 at Mon Apr 15 16:20:24 2024


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.65203e+03    1.60731e+04    1.05413e+04    8.83401e+02   -2.55294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.63257e+03    7.02582e+04    2.31896e+05   -1.43758e+04   -1.78282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    9.93846e+03   -1.44888e+06    2.89589e+05   -1.15929e+06   -1.14134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12395e+02   -2.13145e+02    1.13240e+02    4.08671e-06


	<======  ###############  ==>
	<====  A V E R A G E S  ====>
	<==  ###############  ======>

	Statistics over 3365801 steps using 33659 frames

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.87532e+03    1.58540e+04    1.06125e+04    9.62072e+02   -2.67349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    5.49685e+03    7.06227e+04    2.31076e+05   -1.43665e+04   -1.78202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.00639e+04   -1.44850e+06    2.89225e+05   -1.15927e+06   -1.14997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12002e+02   -2.12871e+02    5.40955e-01    0.00000e+00

          Box-X          Box-Y          Box-Z
    1.16639e+01    1.16639e+01    8.24763e+00

   Total Virial (kJ/mol)
    9.63686e+04    5.42065e+01   -3.79695e+01
    5.39523e+01    9.64009e+04    3.81320e+01
   -3.77881e+01    3.84804e+01    9.64056e+04

   Pressure (bar)
    4.96864e-01   -6.12164e-02   -2.56507e-01
   -5.37096e-02    1.08740e+00   -6.33754e-01
   -2.61880e-01   -6.44054e-01    3.86051e-02

      T-Protein  T-non-Protein
    3.12097e+02    3.11994e+02


	M E G A - F L O P S   A C C O U N T I N G

 NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
 RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
 W3=SPC/TIP3p  W4=TIP4p (single or pairs)
 V&F=Potential and force  V=Potential only  F=Force only

 Computing:                               M-Number         M-Flops  % Flops
-----------------------------------------------------------------------------
 Pair Search distance check          348310.565488     3134795.089     0.0
 NxN Ewald Elec. + LJ [F]         351834516.601920 23221078095.727    98.1
 NxN Ewald Elec. + LJ [V&F]         3553989.505344   380276877.072     1.6
 1,4 nonbonded interactions           60298.324915     5426849.242     0.0
 Shift-X                               3694.108909       22164.653     0.0
 Bonds                                12032.738575      709931.576     0.0
 Propers                              50897.642722    11655560.183     0.0
 Impropers                             3699.015299      769395.182     0.0
 Virial                               36955.247476      665194.455     0.0
 Stop-CM                               3694.108909       36941.089     0.0
 Calc-Ekin                            73880.202662     1994765.472     0.0
 Lincs                                11228.312136      673698.728     0.0
 Lincs-Mat                            54970.261932      219881.048     0.0
 Constraint-V                        368898.521202     2951188.170     0.0
 Constraint-Vir                       35767.116546      858410.797     0.0
 Settle                              115480.632310    37300244.236     0.2
 CMAP                                  1501.147246     2551950.318     0.0
 Urey-Bradley                         41746.029803     7639523.454     0.0
-----------------------------------------------------------------------------
 Total                                             23677965466.492   100.0
-----------------------------------------------------------------------------


     R E A L   C Y C L E   A N D   T I M E   A C C O U N T I N G

On 1 MPI rank, each using 20 OpenMP threads

 Computing:          Num   Num      Call    Wall time         Giga-Cycles
                     Ranks Threads  Count      (s)         total sum    %
-----------------------------------------------------------------------------
 Neighbor search        1   20      33659     138.589      10004.959   1.2
 Launch GPU ops.        1   20    3365801     165.665      11959.649   1.5
 Force                  1   20    3365801    2527.598     182471.420  22.6
 Wait PME GPU gather    1   20    3365801     515.764      37233.816   4.6
 Reduce GPU PME F       1   20    3365801     851.416      61465.131   7.6
 Wait GPU NB local                            572.172      41306.070   5.1
 NB X/F buffer ops.     1   20    6697943    1967.360     142026.982  17.6
 Write traj.            1   20        687       2.558        184.634   0.0
 Update                 1   20    3365801    1619.039     116881.117  14.5
 Constraints            1   20    3365801    1661.822     119969.664  14.8
 Rest                                        1179.518      85151.352  10.5
-----------------------------------------------------------------------------
 Total                                      11201.502     808654.794 100.0
-----------------------------------------------------------------------------

               Core t (s)   Wall t (s)        (%)
       Time:   224030.031    11201.502     2000.0
                         3h06:41
                 (ns/day)    (hour/ns)
Performance:       51.923        0.462
Finished mdrun on rank 0 Mon Apr 15 16:20:24 2024

